4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol

C16H14O7 — CID 130335412

IUPAC4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol
SMILESCC1C(O)=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIInChI=1S/C16H14O7/c1-6-13-9(18)4-8(17)5-12(13)23-16(14(6)21)7-2-10(19)15(22)11(20)3-7/h2-6,17-22H,1H3
InChIKeyWCUILXFXCIWKQC-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.64
Rot. Bonds1

About 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol

4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol (PubChem CID 130335412) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol.

Molecular Properties

Compound Name4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol
PubChem CID130335412
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol
SMILESCC1C(O)=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIInChI=1S/C16H14O7/c1-6-13-9(18)4-8(17)5-12(13)23-16(14(6)21)7-2-10(19)15(22)11(20)3-7/h2-6,17-22H,1H3
InChIKeyWCUILXFXCIWKQC-UHFFFAOYSA-N
XLogP2.64
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.28
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol?
The IUPAC name of 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol (CID 130335412) is 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol.
What is the SMILES notation for 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol?
The canonical SMILES for 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol is CC1C(O)=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21.
What is the InChIKey of 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol?
The InChIKey is WCUILXFXCIWKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-6-13-9(18)4-8(17)5-12(13)23-16(14(6)21)7-2-10(19)15(22)11(20)3-7/h2-6,17-22H,1H3.
What are the key properties of 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol?
4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol has a molecular weight of 318.28 g/mol, XLogP of 2.64, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol is sourced from PubChem (CID 130335412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).