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220328-03-0 molecular structure
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2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

ChemBase ID: 305869
Molecular Formular: C15H24O4
Molecular Mass: 268.34866
Monoisotopic Mass: 268.16745925
SMILES and InChIs

SMILES:
C1(C(C2(C(=CC1=O)C)CC(CC2)C(C)(CO)O)C)O
Canonical SMILES:
OCC(C1CCC2(C1)C(=CC(=O)C(C2C)O)C)(O)C
InChI:
InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
InChIKey:
DQOOWVDEQWNBKX-UHFFFAOYSA-N

Cite this record

CBID:305869 http://www.chembase.cn/molecule-305869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one
IUPAC Traditional name
2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one
Synonyms
3,11,12-Trihydroxyspirovetiv-1(10)-en-2-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02502 BBP02503
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.072515  H Acceptors
H Donor LogD (pH = 5.5) 0.8142995 
LogD (pH = 7.4) 0.81429857  Log P 0.8142995 
Molar Refractivity 73.011 cm3 Polarizability 28.60807 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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