3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one

C18H12O4 — CID 11231641

IUPAC3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C18H12O4/c19-15(17-16(22-17)11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)21-18(13)20/h1-10,16-17H/t16-,17-/m1/s1
InChIKeyTXRWEKMDGMCQMO-IAGOWNOFSA-N
MW292.29 g/mol
LogP3.12
Rot. Bonds3

About 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one

3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one (PubChem CID 11231641) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
PubChem CID11231641
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C18H12O4/c19-15(17-16(22-17)11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)21-18(13)20/h1-10,16-17H/t16-,17-/m1/s1
InChIKeyTXRWEKMDGMCQMO-IAGOWNOFSA-N
XLogP3.12
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11449734
3-[(2S,3R)-3-(4-chlorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11198188
2-oxochromene-3-carboxylic acid
CID 161011590
(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
CID 94036635
(2-aminophenyl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11139205
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
3-(2-phenylmorpholine-4-carbonyl)chromen-2-one
CID 16894693
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one?
The IUPAC name of 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one (CID 11231641) is 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one?
The canonical SMILES for 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one?
The InChIKey is TXRWEKMDGMCQMO-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H12O4/c19-15(17-16(22-17)11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)21-18(13)20/h1-10,16-17H/t16-,17-/m1/s1.
What are the key properties of 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one?
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one has a molecular weight of 292.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one is sourced from PubChem (CID 11231641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).