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221466-41-7 molecular structure
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(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one

ChemBase ID: 305850
Molecular Formular: C20H32O2
Molecular Mass: 304.46688
Monoisotopic Mass: 304.24023026
SMILES and InChIs

SMILES:
C1(=O)C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC[C@](C)(C=C)O)C)C)C
Canonical SMILES:
C=C[C@@](CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C)(O)C
InChI:
InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,17+,18+,19+,20+/m1/s1
InChIKey:
KARUSPOBGJZEMI-SSRYDLFMSA-N

Cite this record

CBID:305850 http://www.chembase.cn/molecule-305850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
IUPAC Traditional name
(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
Synonyms
Nakamurol B
2-Oxokolavelool
CAS Number
221466-41-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02478
Data Source Data ID Price
BioBioPha
BBP02478 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.200533  H Acceptors
H Donor LogD (pH = 5.5) 4.4270134 
LogD (pH = 7.4) 4.4270134  Log P 4.4270134 
Molar Refractivity 92.7689 cm3 Polarizability 36.33324 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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