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1187925-31-0 molecular structure
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(3aS,4S,4aS,5S,7aS,8R,9aS)-4,5-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one

ChemBase ID: 304012
Molecular Formular: C15H22O4
Molecular Mass: 266.33278
Monoisotopic Mass: 266.15180918
SMILES and InChIs

SMILES:
[C@@H]12[C@]([C@H]([C@H]3[C@H](C[C@H]1C)OC(=O)C3=C)O)([C@H](CC2)O)C
Canonical SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C
InChI:
InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1
InChIKey:
BKVXPJGDTWUKIM-FJBRTZCWSA-N

Cite this record

CBID:304012 http://www.chembase.cn/molecule-304012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,4S,4aS,5S,7aS,8R,9aS)-4,5-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one
IUPAC Traditional name
(3aS,4S,4aS,5S,7aS,8R,9aS)-4,5-dihydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one
Synonyms
4,6-Dihydroxy-11(13)-pseudoguaien-12,8-olide
Carabrolactone B
CAS Number
1187925-31-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00076
Data Source Data ID Price
BioBioPha
BBP00076 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.085366  H Acceptors
H Donor LogD (pH = 5.5) 1.2855557 
LogD (pH = 7.4) 1.2855556  Log P 1.2855557 
Molar Refractivity 69.3521 cm3 Polarizability 27.95942 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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