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1-Oxobakkenolide S

CAT: 0013-GTR19182843Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182843Size:5 mg
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Description
1-Oxobakkenolide S
CAS Number
18456-02-5
Smiles
CC1CCC (=O) C2C (O) C3 (CC12C) C (=C) COC3=O
Molecular Formula
C15H20O4
Molecular Weight
264.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Oxobakkenolide S
CAS Number18456-02-5
PubChem CID131850145
IUPAC Name3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[1,3,3a,5,6,7-hexahydroindene-2,3'-oxolane]-2',4-dione
Molecular FormulaC15H20O4
Molecular Weight264.32
XLogP0.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity483
SMILES
CC1CCC(=O)C2C1(CC3(C2O)C(=C)COC3=O)C
InChI
InChI=1S/C15H20O4/c1-8-4-5-10(16)11-12(17)15(7-14(8,11)3)9(2)6-19-13(15)18/h8,11-12,17H,2,4-7H2,1,3H3
InChIKey
QXPYCDJQTAYYAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Oxobakkenolide S
CAS: 18456-02-5
CID: 131850145
Formula: C15H20O4
MW: 264.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.32
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass264.13615911
Monoisotopic Mass264.13615911
Topological Polar Surface Area63.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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