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22841-42-5 molecular structure
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(4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

ChemBase ID: 304758
Molecular Formular: C13H22O3
Molecular Mass: 226.31198
Monoisotopic Mass: 226.15689456
SMILES and InChIs

SMILES:
C1C(=O)C=C([C@@](C1(C)C)(CC[C@H](C)O)O)C
Canonical SMILES:
C[C@@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O
InChI:
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13+/m0/s1
InChIKey:
CWOFGGNDZOPNFG-GXFFZTMASA-N

Cite this record

CBID:304758 http://www.chembase.cn/molecule-304758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
IUPAC Traditional name
(4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Synonyms
9-Epiblumenol B
CAS Number
22841-42-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01029
Data Source Data ID Price
BioBioPha
BBP01029 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.7894745  H Acceptors
H Donor LogD (pH = 5.5) 1.4691057 
LogD (pH = 7.4) 1.4691056  Log P 1.4691057 
Molar Refractivity 64.1186 cm3 Polarizability 25.016487 Å3
Polar Surface Area 57.53 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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