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77-53-2 molecular structure
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(1R,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol

ChemBase ID: 294547
Molecular Formular: C15H26O
Molecular Mass: 222.36634
Monoisotopic Mass: 222.19836545
SMILES and InChIs

SMILES:
O[C@]1(C)CC[C@@]23[C@H](C)CC[C@H]2C(C)(C)[C@@H]1C3
Canonical SMILES:
C[C@@H]1CC[C@@H]2[C@]31CC[C@@]([C@@H](C3)C2(C)C)(C)O
InChI:
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m1/s1
InChIKey:
SVURIXNDRWRAFU-BUONHZGMSA-N

Cite this record

CBID:294547 http://www.chembase.cn/molecule-294547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol
IUPAC Traditional name
(1R,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol
Synonyms
(+)-Cedrol
CAS Number
77-53-2
MDL Number
MFCD00062952
PubChem SID
180680078
PubChem CID
12302603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD16180 Please log in.
Data Source Data ID
PubChem 12302603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1915302  LogD (pH = 7.4) 3.1915305 
Log P 3.1915305  Molar Refractivity 66.5265 cm3
Polarizability 26.800741 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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