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112649-48-6 molecular structure
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10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one

ChemBase ID: 305459
Molecular Formular: C23H24O6
Molecular Mass: 396.43306
Monoisotopic Mass: 396.15728849
SMILES and InChIs

SMILES:
c12c(cc3c(c1CCC(O2)(C)C)c(=O)c1c(o3)cc2c(c1O)CCC(O2)(C)C)O
Canonical SMILES:
Oc1cc2oc3cc4OC(C)(C)CCc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O
InChI:
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
InChIKey:
QFURCBFEIGTKCW-UHFFFAOYSA-N

Cite this record

CBID:305459 http://www.chembase.cn/molecule-305459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
IUPAC Traditional name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
Synonyms
NPD
BR-Xanthone A
CAS Number
112649-48-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01955
Data Source Data ID Price
BioBioPha
BBP01955 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8950906  H Acceptors
H Donor LogD (pH = 5.5) 5.048652 
LogD (pH = 7.4) 4.9260178  Log P 5.050385 
Molar Refractivity 107.6397 cm3 Polarizability 41.37191 Å3
Polar Surface Area 85.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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