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85329-59-5 molecular structure
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(1R,1'S,2R,6'S,7'R,9'S)-7'-hydroxy-3,3-dimethyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecane]-2-carbaldehyde

ChemBase ID: 304579
Molecular Formular: C20H26O5
Molecular Mass: 346.41744
Monoisotopic Mass: 346.17802393
SMILES and InChIs

SMILES:
[C@]12(COC(=O)[C@]34[C@H]1[C@@H](C[C@H](C3)C(=C)C4=O)O)CCCC([C@H]2C=O)(C)C
Canonical SMILES:
O=C[C@@H]1C(C)(C)CCC[C@@]21COC(=O)[C@]13[C@H]2[C@H](O)C[C@H](C1)C(=C)C3=O
InChI:
InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
InChIKey:
KIJKAQHLSSAHOL-HZWIUQJVSA-N

Cite this record

CBID:304579 http://www.chembase.cn/molecule-304579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,1'S,2R,6'S,7'R,9'S)-7'-hydroxy-3,3-dimethyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecane]-2-carbaldehyde
IUPAC Traditional name
(1R,1'S,2R,6'S,7'R,9'S)-7'-hydroxy-3,3-dimethyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecane]-2-carbaldehyde
Synonyms
Trichorabdal A
CAS Number
85329-59-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60053
Data Source Data ID Price
BioBioPha
BBP60053 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.851301  H Acceptors
H Donor LogD (pH = 5.5) 1.9682521 
LogD (pH = 7.4) 1.968252  Log P 1.9682521 
Molar Refractivity 90.5517 cm3 Polarizability 35.97793 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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