(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate

C17H14O5 — CID 86015386

IUPAC(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate
SMILESCC(=O)Oc1c(O)ccc2c1C(=O)CC(c1ccccc1)O2
InChIInChI=1S/C17H14O5/c1-10(18)21-17-12(19)7-8-14-16(17)13(20)9-15(22-14)11-5-3-2-4-6-11/h2-8,15,19H,9H2,1H3
InChIKeyOJVBWYRLTRVFBC-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.02
Rot. Bonds2

About (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate

(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate (PubChem CID 86015386) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate.

Molecular Properties

Compound Name(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate
PubChem CID86015386
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate
SMILESCC(=O)Oc1c(O)ccc2c1C(=O)CC(c1ccccc1)O2
InChIInChI=1S/C17H14O5/c1-10(18)21-17-12(19)7-8-14-16(17)13(20)9-15(22-14)11-5-3-2-4-6-11/h2-8,15,19H,9H2,1H3
InChIKeyOJVBWYRLTRVFBC-UHFFFAOYSA-N
XLogP3.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
7-amino-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 138485078
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
5-phenyloxolane-2,3-dione
CID 14450727
5-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 157023353
5-hydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122581168
(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 102167618
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
CID 169224026

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate?
The IUPAC name of (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate (CID 86015386) is (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate.
What is the SMILES notation for (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate?
The canonical SMILES for (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate is CC(=O)Oc1c(O)ccc2c1C(=O)CC(c1ccccc1)O2.
What is the InChIKey of (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate?
The InChIKey is OJVBWYRLTRVFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-10(18)21-17-12(19)7-8-14-16(17)13(20)9-15(22-14)11-5-3-2-4-6-11/h2-8,15,19H,9H2,1H3.
What are the key properties of (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate?
(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate has a molecular weight of 298.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate is sourced from PubChem (CID 86015386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).