3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

C16H12O9 — CID 178063472

IUPAC3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C16H12O9/c1-24-7-4-5(2-3-6(7)17)15-13(22)10(19)8-9(18)11(20)12(21)14(23)16(8)25-15/h2-4,17-18,20-23H,1H3
InChIKeyKDMWJUYBMJKYOA-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.70
Rot. Bonds2

About 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 178063472) has the molecular formula C16H12O9 and a molecular weight of 348.26 g/mol. Its IUPAC name is 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID178063472
Molecular FormulaC16H12O9
Molecular Weight348.26 g/mol
Exact Mass348.05
IUPAC Name3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C16H12O9/c1-24-7-4-5(2-3-6(7)17)15-13(22)10(19)8-9(18)11(20)12(21)14(23)16(8)25-15/h2-4,17-18,20-23H,1H3
InChIKeyKDMWJUYBMJKYOA-UHFFFAOYSA-N
XLogP1.70
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 51.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-iodo-6-methoxychromen-4-one
CID 167110086
3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 141478271
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
3,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 155537028
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488033

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The IUPAC name of 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 178063472) is 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The canonical SMILES for 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)ccc1O.
What is the InChIKey of 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The InChIKey is KDMWJUYBMJKYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O9/c1-24-7-4-5(2-3-6(7)17)15-13(22)10(19)8-9(18)11(20)12(21)14(23)16(8)25-15/h2-4,17-18,20-23H,1H3.
What are the key properties of 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 348.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 178063472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).