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41347-49-3 molecular structure
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7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,10,14,16,18-octaen-17-ol

ChemBase ID: 305592
Molecular Formular: C20H16O4
Molecular Mass: 320.33864
Monoisotopic Mass: 320.10485899
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OCc1c2oc2c1cc1c(c2)OC(C=C1)(C)C)O
Canonical SMILES:
Oc1ccc2c(c1)OCc1c2oc2c1cc1c(c2)OC(C=C1)(C)C
InChI:
InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3
InChIKey:
JKBQWLWECJXFBS-UHFFFAOYSA-N

Cite this record

CBID:305592 http://www.chembase.cn/molecule-305592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,10,14,16,18-octaen-17-ol
IUPAC Traditional name
anhydrotuberosin
Synonyms
Anhydrotuberosin
CAS Number
41347-49-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02143
Data Source Data ID Price
BioBioPha
BBP02143 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.951774  H Acceptors
H Donor LogD (pH = 5.5) 3.8900573 
LogD (pH = 7.4) 3.8782687  Log P 3.89021 
Molar Refractivity 91.3049 cm3 Polarizability 37.065666 Å3
Polar Surface Area 51.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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