4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one

C16H14O5 — CID 166157634

IUPAC4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
SMILESCc1cc(O)c2c(c1)OC(=O)CC2c1ccc(O)c(O)c1
InChIInChI=1S/C16H14O5/c1-8-4-13(19)16-10(7-15(20)21-14(16)5-8)9-2-3-11(17)12(18)6-9/h2-6,10,17-19H,7H2,1H3
InChIKeyQLIMPGYZLHEBED-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.55
Rot. Bonds1

About 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one

4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one (PubChem CID 166157634) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
PubChem CID166157634
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
SMILESCc1cc(O)c2c(c1)OC(=O)CC2c1ccc(O)c(O)c1
InChIInChI=1S/C16H14O5/c1-8-4-13(19)16-10(7-15(20)21-14(16)5-8)9-2-3-11(17)12(18)6-9/h2-6,10,17-19H,7H2,1H3
InChIKeyQLIMPGYZLHEBED-UHFFFAOYSA-N
XLogP2.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.55
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one (CID 166157634) is 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one is Cc1cc(O)c2c(c1)OC(=O)CC2c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one?
The InChIKey is QLIMPGYZLHEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-8-4-13(19)16-10(7-15(20)21-14(16)5-8)9-2-3-11(17)12(18)6-9/h2-6,10,17-19H,7H2,1H3.
What are the key properties of 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one?
4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one has a molecular weight of 286.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 166157634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).