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469-61-4 molecular structure
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(1S,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

ChemBase ID: 126461
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@@H]2[C@@]31CC=C([C@H](C3)C2(C)C)C
Canonical SMILES:
CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI:
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15+/m1/s1
InChIKey:
IRAQOCYXUMOFCW-CXTNEJHOSA-N

Cite this record

CBID:126461 http://www.chembase.cn/molecule-126461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
IUPAC Traditional name
(1S,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
Synonyms
Cedrene
CAS Number
469-61-4
PubChem SID
162220795
PubChem CID
12302594
442348
Wikipedia Title
Cedrene

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.101158  LogD (pH = 7.4) 4.101158 
Log P 4.101158  Molar Refractivity 65.6944 cm3
Polarizability 25.986029 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Boiling Point
261–262 °C expand Show data source
Density
0.932 g/mL at 20 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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