cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate

C14H14O5 — CID 165341801

IUPACcis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC(=O)C[C@@]1(O)c1ccccc1
InChIInChI=1S/C14H14O5/c1-19-13(17)12-11(16)7-10(15)8-14(12,18)9-5-3-2-4-6-9/h2-6,12,18H,7-8H2,1H3/t12-,14+/m0/s1
InChIKeyXCCXCMLJENNYPX-GXTWGEPZSA-N
MW262.26 g/mol
LogP0.60
Rot. Bonds2

About cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate

cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate (PubChem CID 165341801) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
PubChem CID165341801
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namecis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC(=O)C[C@@]1(O)c1ccccc1
InChIInChI=1S/C14H14O5/c1-19-13(17)12-11(16)7-10(15)8-14(12,18)9-5-3-2-4-6-9/h2-6,12,18H,7-8H2,1H3/t12-,14+/m0/s1
InChIKeyXCCXCMLJENNYPX-GXTWGEPZSA-N
XLogP0.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 18755553
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 10647641
methyl 5-methyl-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 15701403
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl (1S,2S,4S,5R)-2-hydroxy-4-naphthalen-2-yl-2,5-diphenylcyclopentane-1-carboxylate
CID 101480183
methyl (2S,3R)-3-hydroxy-1-(2-methoxy-2-oxoethyl)-6-oxo-3-phenylpiperidine-2-carboxylate
CID 15828687
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
dimethyl (2R,3R,5S)-5-hydroxy-1,2,3-triphenylpyrrolidine-2,5-dicarboxylate
CID 102517818
cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 86312336
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 101163595

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate (CID 165341801) is cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1C(=O)CC(=O)C[C@@]1(O)c1ccccc1.
What is the InChIKey of cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate?
The InChIKey is XCCXCMLJENNYPX-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H14O5/c1-19-13(17)12-11(16)7-10(15)8-14(12,18)9-5-3-2-4-6-9/h2-6,12,18H,7-8H2,1H3/t12-,14+/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate?
cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 165341801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).