3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one

C16H14O5 — CID 70966351

IUPAC3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one
SMILESCc1c(O)ccc2c1OCC(c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C16H14O5/c1-8-12(17)5-3-10-15(20)11(7-21-16(8)10)9-2-4-13(18)14(19)6-9/h2-6,11,17-19H,7H2,1H3
InChIKeyMQGYMQYOSCEXSV-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.47
Rot. Bonds1

About 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one

3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one (PubChem CID 70966351) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one
PubChem CID70966351
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one
SMILESCc1c(O)ccc2c1OCC(c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C16H14O5/c1-8-12(17)5-3-10-15(20)11(7-21-16(8)10)9-2-4-13(18)14(19)6-9/h2-6,11,17-19H,7H2,1H3
InChIKeyMQGYMQYOSCEXSV-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one (CID 70966351) is 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one is Cc1c(O)ccc2c1OCC(c1ccc(O)c(O)c1)C2=O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one?
The InChIKey is MQGYMQYOSCEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-8-12(17)5-3-10-15(20)11(7-21-16(8)10)9-2-4-13(18)14(19)6-9/h2-6,11,17-19H,7H2,1H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one?
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one has a molecular weight of 286.28 g/mol, XLogP of 2.47, 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)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 70966351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).