3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

C16H12O8 — CID 90744052

IUPAC3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)cc1O
InChIInChI=1S/C16H12O8/c1-23-10-3-2-6(4-7(10)17)15-14(22)13(21)11-8(18)5-9(19)12(20)16(11)24-15/h2-5,17-20,22H,1H3
InChIKeyAPDVUIGQEYFRET-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.00
Rot. Bonds2

About 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one (PubChem CID 90744052) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
PubChem CID90744052
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)cc1O
InChIInChI=1S/C16H12O8/c1-23-10-3-2-6(4-7(10)17)15-14(22)13(21)11-8(18)5-9(19)12(20)16(11)24-15/h2-5,17-20,22H,1H3
InChIKeyAPDVUIGQEYFRET-UHFFFAOYSA-N
XLogP2.00
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
3,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 155537028
3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 178063472
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 71826836
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488033
8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 56617277
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910

Frequently Asked Questions

What is the IUPAC name of 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
The IUPAC name of 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one (CID 90744052) is 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one is COc1ccc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)cc1O.
What is the InChIKey of 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
The InChIKey is APDVUIGQEYFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c1-23-10-3-2-6(4-7(10)17)15-14(22)13(21)11-8(18)5-9(19)12(20)16(11)24-15/h2-5,17-20,22H,1H3.
What are the key properties of 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one?
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one has a molecular weight of 332.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 90744052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).