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1415795-50-4 molecular structure
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1,8-dihydroxy-2,3,5-trimethoxy-9H-xanthen-9-one

ChemBase ID: 304415
Molecular Formular: C16H14O7
Molecular Mass: 318.27816
Monoisotopic Mass: 318.07395279
SMILES and InChIs

SMILES:
c1(c(cc2c(c1O)c(=O)c1c(o2)c(ccc1O)OC)OC)OC
Canonical SMILES:
COc1cc2oc3c(OC)ccc(c3c(=O)c2c(c1OC)O)O
InChI:
InChI=1S/C16H14O7/c1-20-8-5-4-7(17)11-13(18)12-9(23-15(8)11)6-10(21-2)16(22-3)14(12)19/h4-6,17,19H,1-3H3
InChIKey:
YHSSNUSRPSUDRS-UHFFFAOYSA-N

Cite this record

CBID:304415 http://www.chembase.cn/molecule-304415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dihydroxy-2,3,5-trimethoxy-9H-xanthen-9-one
IUPAC Traditional name
1,8-dihydroxy-2,3,5-trimethoxyxanthen-9-one
Synonyms
Angustin A
CAS Number
1415795-50-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00592
Data Source Data ID Price
BioBioPha
BBP00592 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.557992  H Acceptors
H Donor LogD (pH = 5.5) 3.1791189 
LogD (pH = 7.4) 3.1501179  Log P 3.1794958 
Molar Refractivity 80.1677 cm3 Polarizability 30.84025 Å3
Polar Surface Area 94.45 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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