cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate

C13H20O6 — CID 11119208

IUPACcis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C13H20O6/c1-8(14)9-7-13(10(15)18-3,11(16)19-4)6-5-12(9,2)17/h9,17H,5-7H2,1-4H3/t9-,12-/m0/s1
InChIKeyILQFFRIUCNRFMV-CABZTGNLSA-N
MW272.30 g/mol
LogP0.46
Rot. Bonds3

About cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate

cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate (PubChem CID 11119208) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
PubChem CID11119208
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namecis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C13H20O6/c1-8(14)9-7-13(10(15)18-3,11(16)19-4)6-5-12(9,2)17/h9,17H,5-7H2,1-4H3/t9-,12-/m0/s1
InChIKeyILQFFRIUCNRFMV-CABZTGNLSA-N
XLogP0.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
CID 101062574
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572
1-(4-hydroxy-1,4-dimethylpiperidin-1-ium-3-yl)ethanone
CID 4079044
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660
1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)ethanone
CID 70191080
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
CID 101062581
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
1-[(1R,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-pentylcyclohexyl]ethanone
CID 101062589

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate (CID 11119208) is cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@](C)(O)[C@H](C(C)=O)C1.
What is the InChIKey of cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The InChIKey is ILQFFRIUCNRFMV-CABZTGNLSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(14)9-7-13(10(15)18-3,11(16)19-4)6-5-12(9,2)17/h9,17H,5-7H2,1-4H3/t9-,12-/m0/s1.
What are the key properties of cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11119208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).