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2103-64-2 molecular structure
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3',4',5',6'-tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

ChemBase ID: 287271
Molecular Formular: C20H12O7
Molecular Mass: 364.30508
Monoisotopic Mass: 364.05830272
SMILES and InChIs

SMILES:
O=C1OC2(c3c(Oc4c2ccc(O)c4O)c(O)c(O)cc3)c2c1cccc2
Canonical SMILES:
O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O
InChI:
InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H
InChIKey:
PHLYOKFVXIVOJC-UHFFFAOYSA-N

Cite this record

CBID:287271 http://www.chembase.cn/molecule-287271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3',4',5',6'-tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
IUPAC Traditional name
gallein
Synonyms
3',4',5',6'-Tetrahydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
CAS Number
2103-64-2
MDL Number
MFCD00041839
PubChem SID
180672802
PubChem CID
73685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD131803 Please log in.
Data Source Data ID
PubChem 73685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.100065  H Acceptors
H Donor LogD (pH = 5.5) 3.2721305 
LogD (pH = 7.4) 3.1914878  Log P 3.2732122 
Molar Refractivity 95.1819 cm3 Polarizability 35.6752 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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