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41653-72-9 molecular structure
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(1R)-1,7-dihydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

ChemBase ID: 304460
Molecular Formular: C15H18O3
Molecular Mass: 246.30162
Monoisotopic Mass: 246.12559444
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[C@@](C(=O)C=C2C(C)C)(C)O)C)O
Canonical SMILES:
CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C
InChI:
InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1
InChIKey:
JLCJSBOHWRDWQW-OAHLLOKOSA-N

Cite this record

CBID:304460 http://www.chembase.cn/molecule-304460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1,7-dihydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
IUPAC Traditional name
(1R)-1,7-dihydroxy-4-isopropyl-1,6-dimethylnaphthalen-2-one
Synonyms
3,10-Dihydroxy-1,3,5,7-cadinatetraen-9-one
Lacinilene C
CAS Number
41653-72-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00651
Data Source Data ID Price
BioBioPha
BBP00651 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.181253  H Acceptors
H Donor LogD (pH = 5.5) 3.2851617 
LogD (pH = 7.4) 3.2781649  Log P 3.2852516 
Molar Refractivity 71.7801 cm3 Polarizability 27.211617 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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