3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C15H16O6 — CID 78382053

IUPAC3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(O)c(O)c2)=COC2CC(O)CC(O)C12
InChIInChI=1S/C15H16O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-3,6,8,12-14,16-19H,4-5H2
InChIKeyOIURFWHNMLXHLS-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.54
Rot. Bonds1

About 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78382053) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78382053
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(O)c(O)c2)=COC2CC(O)CC(O)C12
InChIInChI=1S/C15H16O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-3,6,8,12-14,16-19H,4-5H2
InChIKeyOIURFWHNMLXHLS-UHFFFAOYSA-N
XLogP0.54
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78382053) is 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(O)c(O)c2)=COC2CC(O)CC(O)C12.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is OIURFWHNMLXHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-3,6,8,12-14,16-19H,4-5H2.
What are the key properties of 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 292.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78382053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).