3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one

C15H10O5 — CID 5321948

IUPAC3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one
SMILESO=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12
InChIInChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H
InChIKeyWHZXJVJVGGWZQI-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.58
Rot. Bonds1

About 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one

3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one (PubChem CID 5321948) has the molecular formula C15H10O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one
PubChem CID5321948
Molecular FormulaC15H10O5
Molecular Weight270.24 g/mol
Exact Mass270.05
IUPAC Name3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one
SMILESO=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12
InChIInChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H
InChIKeyWHZXJVJVGGWZQI-UHFFFAOYSA-N
XLogP2.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one (CID 5321948) is 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one is O=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one?
The InChIKey is WHZXJVJVGGWZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H.
What are the key properties of 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one?
3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one has a molecular weight of 270.24 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one is sourced from PubChem (CID 5321948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).