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62394-04-1 molecular structure
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(1R,2R,3S,6S,7R,9R,10R,11S,13R,14R)-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol

ChemBase ID: 304234
Molecular Formular: C20H32O7
Molecular Mass: 384.46388
Monoisotopic Mass: 384.21480336
SMILES and InChIs

SMILES:
[C@@]123[C@](CC[C@@H]([C@H]1O)C)([C@]1([C@]4([C@@]2([C@]([C@](C4)(C(C)C)O)(C)[C@@](C1)(O3)O)O)O)C)O
Canonical SMILES:
C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@]1([C@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O
InChI:
InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14-,15-,16-,17+,18+,19+,20+/m0/s1
InChIKey:
TVHZPQAYPSOHQT-MPMAUZMVSA-N

Cite this record

CBID:304234 http://www.chembase.cn/molecule-304234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3S,6S,7R,9R,10R,11S,13R,14R)-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
IUPAC Traditional name
(1R,2R,3S,6S,7R,9R,10R,11S,13R,14R)-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
Synonyms
Cinnzeylanol
CAS Number
62394-04-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00354
Data Source Data ID Price
BioBioPha
BBP00354 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.3182335  H Acceptors
H Donor LogD (pH = 5.5) -0.70303893 
LogD (pH = 7.4) -0.70309067  Log P -0.7030383 
Molar Refractivity 93.5075 cm3 Polarizability 38.45576 Å3
Polar Surface Area 130.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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