(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate

C15H14O5-2 — CID 6946149

IUPAC(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
SMILESC[C@@H]1C(=O)C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O5/c1-8-11(16)7-10(14(17)18)13(15(19)20)12(8)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,17,18)(H,19,20)/p-2/t8-,10-,12+,13-/m1/s1
InChIKeyOMBRLPPLFPUYRP-HMHPOGMRSA-L
MW274.27 g/mol
LogP-0.89
Rot. Bonds3

About (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate

(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate (PubChem CID 6946149) has the molecular formula C15H14O5-2 and a molecular weight of 274.27 g/mol. Its IUPAC name is (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
PubChem CID6946149
Molecular FormulaC15H14O5-2
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
SMILESC[C@@H]1C(=O)C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O5/c1-8-11(16)7-10(14(17)18)13(15(19)20)12(8)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,17,18)(H,19,20)/p-2/t8-,10-,12+,13-/m1/s1
InChIKeyOMBRLPPLFPUYRP-HMHPOGMRSA-L
XLogP-0.89
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

(2R,3S,4S,5S)-2-methyl-3,5-diphenyl-4-propanoylcyclohexan-1-one
CID 102003889
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
CID 59919081
(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 6593928
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone
CID 22331029
trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 6970306
2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
CID 20723879

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate?
The IUPAC name of (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate (CID 6946149) is (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate is C[C@@H]1C(=O)C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate?
The InChIKey is OMBRLPPLFPUYRP-HMHPOGMRSA-L. The full InChI is InChI=1S/C15H16O5/c1-8-11(16)7-10(14(17)18)13(15(19)20)12(8)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,17,18)(H,19,20)/p-2/t8-,10-,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate?
(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate has a molecular weight of 274.27 g/mol, XLogP of -0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 6946149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).