5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one

C46H32O14 — CID 159238028

IUPAC5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(O)c(CO)c(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C16H12O5.C15H10O5.C15H10O4/c17-8-10-11(18)6-14-15(16(10)20)12(19)7-13(21-14)9-4-2-1-3-5-9;16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,17-18,20H,8H2;1-7,17-19H;1-8,16-17H
InChIKeyKTSOCVLVXGFDSK-UHFFFAOYSA-N
MW808.75 g/mol
LogP7.81
Rot. Bonds4

About 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one

5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one (PubChem CID 159238028) has the molecular formula C46H32O14 and a molecular weight of 808.75 g/mol. Its IUPAC name is 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
PubChem CID159238028
Molecular FormulaC46H32O14
Molecular Weight808.75 g/mol
Exact Mass808.18
IUPAC Name5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(O)c(CO)c(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C16H12O5.C15H10O5.C15H10O4/c17-8-10-11(18)6-14-15(16(10)20)12(19)7-13(21-14)9-4-2-1-3-5-9;16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,17-18,20H,8H2;1-7,17-19H;1-8,16-17H
InChIKeyKTSOCVLVXGFDSK-UHFFFAOYSA-N
XLogP7.81
TPSA252.47 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500808.75
LogP ≤ 57.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
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CID 174885991
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
diphenyldiazene;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174845080
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one
CID 171431153
2-(3,5-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
CID 131834556
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 127044661

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one (CID 159238028) is 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(O)c(CO)c(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one?
The InChIKey is KTSOCVLVXGFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5.C15H10O5.C15H10O4/c17-8-10-11(18)6-14-15(16(10)20)12(19)7-13(21-14)9-4-2-1-3-5-9;16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,17-18,20H,8H2;1-7,17-19H;1-8,16-17H.
What are the key properties of 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one?
5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one has a molecular weight of 808.75 g/mol, XLogP of 7.81, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 159238028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).