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1415795-51-5 molecular structure
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8-hydroxy-1,2,3,5-tetramethoxy-9H-xanthen-9-one

ChemBase ID: 304439
Molecular Formular: C17H16O7
Molecular Mass: 332.30474
Monoisotopic Mass: 332.08960285
SMILES and InChIs

SMILES:
c1(c(cc2c(c1OC)c(=O)c1c(o2)c(ccc1O)OC)OC)OC
Canonical SMILES:
COc1cc2oc3c(OC)ccc(c3c(=O)c2c(c1OC)OC)O
InChI:
InChI=1S/C17H16O7/c1-20-9-6-5-8(18)12-14(19)13-10(24-15(9)12)7-11(21-2)16(22-3)17(13)23-4/h5-7,18H,1-4H3
InChIKey:
INPVBAKWKVYAES-UHFFFAOYSA-N

Cite this record

CBID:304439 http://www.chembase.cn/molecule-304439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-1,2,3,5-tetramethoxy-9H-xanthen-9-one
IUPAC Traditional name
8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one
Synonyms
Angustin B
CAS Number
1415795-51-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00625
Data Source Data ID Price
BioBioPha
BBP00625 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.855768  H Acceptors
H Donor LogD (pH = 5.5) 2.6751997 
LogD (pH = 7.4) 2.6605518  Log P 2.6753898 
Molar Refractivity 84.65 cm3 Polarizability 32.737236 Å3
Polar Surface Area 83.45 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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