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Corey lactone benzoate impurity 1

CAT: 0804-HY-45119-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-45119-01Size:25 mg
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Description
Corey lactone benzoate impurity 1 is an impurity of Corey lactone benzoate.
CAS Number
1215192-62-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
96.87
Smiles
O=C1C[C@@]([C@@H](/C=C/C([C@@H](C2=CC=CC(C)=C2)C)=O)[C@H](OC(C3=CC=CC=C3)=O)C4)([H])[C@@]4([H])O1
Molecular Formula
C26H26O5
Molecular Weight
418.48
Precautions
H302, H315, H319, H335
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
Phase 1

Chemical Information

(3aR,4R,5R,6aS)-2-Oxo-4-((R,E)-3-oxo-4-(m-tolyl)pent-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS Number1215192-62-3
PubChem CID67108363
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Molecular FormulaC26H26O5
Molecular Weight418.5
XLogP4.7
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity707
SMILES
CC1=CC(=CC=C1)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=O)O3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H26O5/c1-16-7-6-10-19(13-16)17(2)22(27)12-11-20-21-14-25(28)30-24(21)15-23(20)31-26(29)18-8-4-3-5-9-18/h3-13,17,20-21,23-24H,14-15H2,1-2H3/b12-11+/t17-,20-,21-,23-,24+/m1/s1
InChIKey
MONDYFAKWOYPBX-HSBJULJRSA-N
Chemical Structure
2D Structure
2D structure of (3aR,4R,5R,6aS)-2-Oxo-4-((R,E)-3-oxo-4-(m-tolyl)pent-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS: 1215192-62-3
CID: 67108363
Formula: C26H26O5
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass418.17802393
Monoisotopic Mass418.17802393
Topological Polar Surface Area69.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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TRC-C694990-5G(-)-Corey Lactone Benzoate
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GTR19280653-01Corey lactone benzoate impurity 1
445030-01(+) -Corey Lactone Benzoate
sc-205265Corey Lactone Aldehyde Benzoate
RM-T010611-01Tafluprost Impurity 11 (Corey Lactone Benzoate)
RM-T010614-01Tafluprost Impurity 14 ((-) -Corey Lactone Benzoate)
RM-T010655-01Tafluprost Impurity 55 ((-) -Corey lactone diol)
TRC-H294010-10G(+)-Corey Lactone
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