3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid

C17H12O6 — CID 58757427

IUPAC3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)C2O[C@@H]2c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H12O6/c18-13(9-3-1-5-11(7-9)16(19)20)15-14(23-15)10-4-2-6-12(8-10)17(21)22/h1-8,14-15H,(H,19,20)(H,21,22)/t14-,15?/m1/s1
InChIKeyRPMYKNOFALJOBU-GICMACPYSA-N
MW312.28 g/mol
LogP2.41
Rot. Bonds5

About 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid

3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid (PubChem CID 58757427) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid
PubChem CID58757427
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)C2O[C@@H]2c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H12O6/c18-13(9-3-1-5-11(7-9)16(19)20)15-14(23-15)10-4-2-6-12(8-10)17(21)22/h1-8,14-15H,(H,19,20)(H,21,22)/t14-,15?/m1/s1
InChIKeyRPMYKNOFALJOBU-GICMACPYSA-N
XLogP2.41
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
naphthalen-2-yl-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 10355976
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid?
The IUPAC name of 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid (CID 58757427) is 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid is O=C(O)c1cccc(C(=O)C2O[C@@H]2c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid?
The InChIKey is RPMYKNOFALJOBU-GICMACPYSA-N. The full InChI is InChI=1S/C17H12O6/c18-13(9-3-1-5-11(7-9)16(19)20)15-14(23-15)10-4-2-6-12(8-10)17(21)22/h1-8,14-15H,(H,19,20)(H,21,22)/t14-,15?/m1/s1.
What are the key properties of 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid?
3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid is sourced from PubChem (CID 58757427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).