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82508-36-9 molecular structure
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(1R,7S,8R,9R)-9-[(1E,3E)-4-carboxy-4-methylbuta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid

ChemBase ID: 304247
Molecular Formular: C20H24O7
Molecular Mass: 376.40036
Monoisotopic Mass: 376.15220311
SMILES and InChIs

SMILES:
[C@]123[C@@](CCC(=CC1)C(=O)O)(O)[C@@H]([C@](OC2=O)(/C=C/C=C(/C(=O)O)\C)C)CC3
Canonical SMILES:
C/C(=C\C=C\[C@@]1(C)OC(=O)[C@]23[C@]([C@@H]1CC2)(O)CCC(=CC3)C(=O)O)/C(=O)O
InChI:
InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1
InChIKey:
QPFFEVMIQIJTGZ-XYWPTNBISA-N

Cite this record

CBID:304247 http://www.chembase.cn/molecule-304247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,7S,8R,9R)-9-[(1E,3E)-4-carboxy-4-methylbuta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid
IUPAC Traditional name
(1R,7S,8R,9R)-9-[(1E,3E)-4-carboxy-4-methylbuta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid
Synonyms
Deacetylpseudolaric acid C2
CAS Number
82508-36-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00373
Data Source Data ID Price
BioBioPha
BBP00373 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0092573  H Acceptors
H Donor LogD (pH = 5.5) -0.29828173 
LogD (pH = 7.4) -3.7791753  Log P 2.127254 
Molar Refractivity 97.2109 cm3 Polarizability 37.16944 Å3
Polar Surface Area 121.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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