3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol

C16H13O5+ — CID 140893886

IUPAC3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(-c2ccc3ccc(O)cc3[o+]2)c(O)c1O
InChIInChI=1S/C16H12O5/c1-20-13-7-5-11(15(18)16(13)19)12-6-3-9-2-4-10(17)8-14(9)21-12/h2-8H,1H3,(H2-,17,18,19)/p+1
InChIKeyBOCAWRRGTSRIPY-UHFFFAOYSA-O
MW285.28 g/mol
LogP3.51
Rot. Bonds2

About 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol

3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol (PubChem CID 140893886) has the molecular formula C16H13O5+ and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol
PubChem CID140893886
Molecular FormulaC16H13O5+
Molecular Weight285.28 g/mol
Exact Mass285.08
IUPAC Name3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(-c2ccc3ccc(O)cc3[o+]2)c(O)c1O
InChIInChI=1S/C16H12O5/c1-20-13-7-5-11(15(18)16(13)19)12-6-3-9-2-4-10(17)8-14(9)21-12/h2-8H,1H3,(H2-,17,18,19)/p+1
InChIKeyBOCAWRRGTSRIPY-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 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol (CID 140893886) is 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol is COc1ccc(-c2ccc3ccc(O)cc3[o+]2)c(O)c1O.
What is the InChIKey of 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol?
The InChIKey is BOCAWRRGTSRIPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12O5/c1-20-13-7-5-11(15(18)16(13)19)12-6-3-9-2-4-10(17)8-14(9)21-12/h2-8H,1H3,(H2-,17,18,19)/p+1.
What are the key properties of 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol?
3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-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 3-(7-hydroxychromenylium-2-yl)-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 140893886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).