2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate

C15H16O7 — CID 24871278

IUPAC2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
SMILESO.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2
InChIKeyOFUMQWOJBVNKLR-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.72
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate (PubChem CID 24871278) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
PubChem CID24871278
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
SMILESO.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2
InChIKeyOFUMQWOJBVNKLR-UHFFFAOYSA-N
XLogP0.72
TPSA141.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.72
H-Bond Donors ≤ 55
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 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate (CID 24871278) is 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate is O.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate?
The InChIKey is OFUMQWOJBVNKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate?
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate has a molecular weight of 308.29 g/mol, XLogP of 0.72, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate is sourced from PubChem (CID 24871278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).