5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

C16H14O8 — CID 162859552

IUPAC5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCc1c(O)c(O)c(O)c2c1OC(c1cc(O)c(O)c(O)c1)CC2=O
InChIInChI=1S/C16H14O8/c1-5-12(20)15(23)14(22)11-7(17)4-10(24-16(5)11)6-2-8(18)13(21)9(19)3-6/h2-3,10,18-23H,4H2,1H3
InChIKeyZXOFLKNBBIUJIN-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.94
Rot. Bonds1

About 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162859552) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162859552
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCc1c(O)c(O)c(O)c2c1OC(c1cc(O)c(O)c(O)c1)CC2=O
InChIInChI=1S/C16H14O8/c1-5-12(20)15(23)14(22)11-7(17)4-10(24-16(5)11)6-2-8(18)13(21)9(19)3-6/h2-3,10,18-23H,4H2,1H3
InChIKeyZXOFLKNBBIUJIN-UHFFFAOYSA-N
XLogP1.94
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 147432938
5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 42608015
(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
CID 90658763
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
2-(2,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 44608053
[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
CID 162863077
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163046373
(2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 102434194
7-(2,3-dimethylbut-3-en-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 126659209
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 75069473

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (CID 162859552) is 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is Cc1c(O)c(O)c(O)c2c1OC(c1cc(O)c(O)c(O)c1)CC2=O.
What is the InChIKey of 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is ZXOFLKNBBIUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c1-5-12(20)15(23)14(22)11-7(17)4-10(24-16(5)11)6-2-8(18)13(21)9(19)3-6/h2-3,10,18-23H,4H2,1H3.
What are the key properties of 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 334.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162859552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).