3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde

C17H14O6 — CID 174448676

IUPAC3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)C(O)=C(c1ccc(O)c(O)c1O)O2
InChIInChI=1S/C17H14O6/c1-8-2-5-13-10(6-8)11(7-18)15(21)17(23-13)9-3-4-12(19)16(22)14(9)20/h2-7,11,19-22H,1H3
InChIKeyCPLMZGIXBSNINS-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.71
Rot. Bonds2

About 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde

3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174448676) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde
PubChem CID174448676
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)C(O)=C(c1ccc(O)c(O)c1O)O2
InChIInChI=1S/C17H14O6/c1-8-2-5-13-10(6-8)11(7-18)15(21)17(23-13)9-3-4-12(19)16(22)14(9)20/h2-7,11,19-22H,1H3
InChIKeyCPLMZGIXBSNINS-UHFFFAOYSA-N
XLogP2.71
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde (CID 174448676) is 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)C(O)=C(c1ccc(O)c(O)c1O)O2.
What is the InChIKey of 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde?
The InChIKey is CPLMZGIXBSNINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-8-2-5-13-10(6-8)11(7-18)15(21)17(23-13)9-3-4-12(19)16(22)14(9)20/h2-7,11,19-22H,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde?
3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 314.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-(2,3,4-trihydroxyphenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174448676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).