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72537-20-3 molecular structure
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(3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

ChemBase ID: 305495
Molecular Formular: C14H22O2
Molecular Mass: 222.32328
Monoisotopic Mass: 222.16197994
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)(C=C([C@@H](C2)O)C=O)C)(C)C
Canonical SMILES:
O=CC1=C[C@@]2(C)CCCC([C@@H]2C[C@H]1O)(C)C
InChI:
InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1
InChIKey:
WJDOMTAMQVNRCX-MBNYWOFBSA-N

Cite this record

CBID:305495 http://www.chembase.cn/molecule-305495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
IUPAC Traditional name
(3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
Synonyms
7-Hydroxy-11-nordrim-8-en-12-al
Polygonal
CAS Number
72537-20-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02009
Data Source Data ID Price
BioBioPha
BBP02009 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.412745  H Acceptors
H Donor LogD (pH = 5.5) 2.23768 
LogD (pH = 7.4) 2.2376797  Log P 2.23768 
Molar Refractivity 65.3077 cm3 Polarizability 25.507006 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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