2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol

C16H13O5+ — CID 10755537

IUPAC2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol
SMILESCOc1c(O)c(O)cc2[o+]c(-c3ccc(O)cc3)ccc12
InChIInChI=1S/C16H12O5/c1-20-16-11-6-7-13(9-2-4-10(17)5-3-9)21-14(11)8-12(18)15(16)19/h2-8H,1H3,(H2-,17,18,19)/p+1
InChIKeyMXJMVGRLWVFVOP-UHFFFAOYSA-O
MW285.28 g/mol
LogP3.51
Rot. Bonds2

About 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol

2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol (PubChem CID 10755537) has the molecular formula C16H13O5+ and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol
PubChem CID10755537
Molecular FormulaC16H13O5+
Molecular Weight285.28 g/mol
Exact Mass285.08
IUPAC Name2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol
SMILESCOc1c(O)c(O)cc2[o+]c(-c3ccc(O)cc3)ccc12
InChIInChI=1S/C16H12O5/c1-20-16-11-6-7-13(9-2-4-10(17)5-3-9)21-14(11)8-12(18)15(16)19/h2-8H,1H3,(H2-,17,18,19)/p+1
InChIKeyMXJMVGRLWVFVOP-UHFFFAOYSA-O
XLogP3.51
TPSA81.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol?
The IUPAC name of 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol (CID 10755537) is 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol?
The canonical SMILES for 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol is COc1c(O)c(O)cc2[o+]c(-c3ccc(O)cc3)ccc12.
What is the InChIKey of 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol?
The InChIKey is MXJMVGRLWVFVOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12O5/c1-20-16-11-6-7-13(9-2-4-10(17)5-3-9)21-14(11)8-12(18)15(16)19/h2-8H,1H3,(H2-,17,18,19)/p+1.
What are the key properties of 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol?
2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol has a molecular weight of 285.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-5-methoxychromenylium-6,7-diol is sourced from PubChem (CID 10755537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).