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δ-Lactone

CAT: 0804-HY-135755-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0804-HY-135755-01Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
δ-Lactone, an A-ring degradation product, is also an important intermediate in the synthesis of Estrone , Estradiol (HY-B0141), and their derivatives[1].
CAS Number
64053-02-7
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
98.0
Smiles
O=C1CC[C@@]2([H])[C@@](CC[C@]3(C)[C@]2([H])CCC3=O)([H])O1
Molecular Formula
C13H18O3
Molecular Weight
222.28
Precautions
H315, H319
References & Citations
[1]Ying ZP, et al. Method for extracting A-ring degradation product by using membrane. China, CN104496958A. 2015-04-08.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(4AS,6aR,9aR,9bR)-6a-methyloctahydrocyclopenta[f]chromene-3,7(2H,8H)-dione
CAS Number64053-02-7
PubChem CID12799588
IUPAC Name(4aS,6aR,9aR,9bR)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
Molecular FormulaC13H18O3
Molecular Weight222.28
XLogP1.5
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity349
SMILES
C[C@@]12CC[C@H]3[C@@H]([C@H]1CCC2=O)CCC(=O)O3
InChI
InChI=1S/C13H18O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,13-/m1/s1
InChIKey
IFSUJJKLAULFLL-ORXSELOVSA-N
Chemical Structure
2D Structure
2D structure of (4AS,6aR,9aR,9bR)-6a-methyloctahydrocyclopenta[f]chromene-3,7(2H,8H)-dione
CAS: 64053-02-7
CID: 12799588
Formula: C13H18O3
MW: 222.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.28
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass222.125594432
Monoisotopic Mass222.125594432
Topological Polar Surface Area43.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity349
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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