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85269-22-3 molecular structure
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12-(butan-2-yl)-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one

ChemBase ID: 126135
Molecular Formular: C21H34O5
Molecular Mass: 366.49166
Monoisotopic Mass: 366.24062419
SMILES and InChIs

SMILES:
OC12C(O)(C)C(C(C)CC)C(C)(C(=O)/C/1=C\O)C1C2CC(O)(C)CC1C
Canonical SMILES:
CCC(C1C2(C)C3C(C)CC(CC3C(C1(C)O)(/C(=C/O)/C2=O)O)(C)O)C
InChI:
InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3
InChIKey:
FHJXKTOXQHRDTL-UHFFFAOYSA-N

Cite this record

CBID:126135 http://www.chembase.cn/molecule-126135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-(butan-2-yl)-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one
IUPAC Traditional name
1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyl-12-(sec-butyl)tricyclo[6.2.2.02,7]dodecan-9-one
Synonyms
Betaenone A
CAS Number
85269-22-3
PubChem SID
162220476
PubChem CID
5478031
Chemspider ID
4585641
Wikipedia Title
Betaenone_A

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.397373  H Acceptors
H Donor LogD (pH = 5.5) 2.1166167 
LogD (pH = 7.4) 2.075547  Log P 2.1171663 
Molar Refractivity 99.4512 cm3 Polarizability 39.54806 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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