5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one

C16H14O5 — CID 122415336

IUPAC5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccccc2)Oc2c(O)c(CO)cc(O)c21
InChIInChI=1S/C16H14O5/c17-8-10-6-11(18)14-12(19)7-13(21-16(14)15(10)20)9-4-2-1-3-5-9/h1-6,13,17-18,20H,7-8H2
InChIKeyFCHIXVQBYXFDCG-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.30
Rot. Bonds2

About 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one

5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 122415336) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID122415336
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccccc2)Oc2c(O)c(CO)cc(O)c21
InChIInChI=1S/C16H14O5/c17-8-10-6-11(18)14-12(19)7-13(21-16(14)15(10)20)9-4-2-1-3-5-9/h1-6,13,17-18,20H,7-8H2
InChIKeyFCHIXVQBYXFDCG-UHFFFAOYSA-N
XLogP2.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one (CID 122415336) is 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one is O=C1CC(c2ccccc2)Oc2c(O)c(CO)cc(O)c21.
What is the InChIKey of 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is FCHIXVQBYXFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c17-8-10-6-11(18)14-12(19)7-13(21-16(14)15(10)20)9-4-2-1-3-5-9/h1-6,13,17-18,20H,7-8H2.
What are the key properties of 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one?
5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 286.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 122415336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).