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1021945-29-8 molecular structure
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(1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl 2-methylpropanoate

ChemBase ID: 304687
Molecular Formular: C20H30O6
Molecular Mass: 366.4486
Monoisotopic Mass: 366.20423868
SMILES and InChIs

SMILES:
C1[C@@]2([C@H](C[C@@H]3[C@@H]([C@@H](C[C@@](C1)(C)O2)OC(=O)C(C)C)C(=C)C(=O)O3)C)OC
Canonical SMILES:
CO[C@]12CC[C@@](O1)(C)C[C@H]([C@@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C)OC(=O)C(C)C
InChI:
InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3/t12-,14+,15+,16-,19-,20+/m0/s1
InChIKey:
SOLCYTMIFQPNDN-QXZAJCAHSA-N

Cite this record

CBID:304687 http://www.chembase.cn/molecule-304687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl 2-methylpropanoate
IUPAC Traditional name
(1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl 2-methylpropanoate
Synonyms
3-O-Methyltirotundin
CAS Number
1021945-29-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00937
Data Source Data ID Price
BioBioPha
BBP00937 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3082778  LogD (pH = 7.4) 3.3082778 
Log P 3.3082778  Molar Refractivity 94.506 cm3
Polarizability 38.100834 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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