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70206-70-1 molecular structure
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(1aS,4aR,5R,7S,7aR)-1,1,2,5-tetramethyl-1H,1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulen-7-ol

ChemBase ID: 305243
Molecular Formular: C15H24O
Molecular Mass: 220.35046
Monoisotopic Mass: 220.18271539
SMILES and InChIs

SMILES:
[C@@H]12C(=C(CC1)C)[C@H]1[C@@H]([C@H](C[C@H]2C)O)C1(C)C
Canonical SMILES:
C[C@@H]1C[C@H](O)[C@@H]2[C@H](C3=C(CC[C@H]13)C)C2(C)C
InChI:
InChI=1S/C15H24O/c1-8-5-6-10-9(2)7-11(16)13-14(12(8)10)15(13,3)4/h9-11,13-14,16H,5-7H2,1-4H3/t9-,10-,11+,13-,14+/m1/s1
InChIKey:
QKUHHSKUAZHDLP-BLUODKFWSA-N

Cite this record

CBID:305243 http://www.chembase.cn/molecule-305243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1aS,4aR,5R,7S,7aR)-1,1,2,5-tetramethyl-1H,1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulen-7-ol
IUPAC Traditional name
(1aS,4aR,5R,7S,7aR)-1,1,2,5-tetramethyl-1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulen-7-ol
Synonyms
4-Aromadendren-8-ol
8alpha-Hydroxy-alpha-gurjunene
CAS Number
70206-70-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01687
Data Source Data ID Price
BioBioPha
BBP01687 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.775068  H Acceptors
H Donor LogD (pH = 5.5) 2.7357073 
LogD (pH = 7.4) 2.7357075  Log P 2.7357075 
Molar Refractivity 67.0938 cm3 Polarizability 26.563911 Å3
Polar Surface Area 20.23 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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