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

C15H24O6 — CID 15438724

IUPACcis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C15H24O6/c1-5-20-12(17)15(13(18)21-6-2)8-7-14(4,19)11(9-15)10(3)16/h11,19H,5-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyJJHTYGMKQXUEPN-FZMZJTMJSA-N
MW300.35 g/mol
LogP1.24
Rot. Bonds5

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

cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate (PubChem CID 15438724) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
PubChem CID15438724
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namecis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@](C)(O)[C@H](C(C)=O)C1
InChIInChI=1S/C15H24O6/c1-5-20-12(17)15(13(18)21-6-2)8-7-14(4,19)11(9-15)10(3)16/h11,19H,5-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyJJHTYGMKQXUEPN-FZMZJTMJSA-N
XLogP1.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.24
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

Ethyl 5-hydroxy-3-oxobicyclo(3.3.1)nonane-2-carboxylate
CID 12426255
2-(4-(Ethoxycarbonyl)-4-methyl-3-oxocyclohexyl)malonic acid
CID 363780
4-Ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate
CID 135010853
5-Ethoxy-3-hydroxy-2-methoxymethyl-3,4,4-trimethylcyclohexanone
CID 21580148
Diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3696007
Diethyl 4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4364920
[3-Hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate
CID 57158292
methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
diethyl (1R,3S,4aS,8aS)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
CID 101766041
diethyl (1R,3R,4aS,8aS)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
CID 101766043
diethyl (1R,3R,4aR,8aS)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
CID 101766045
Diethyl 4-hydroxy-2-isopropyl-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
CID 129747089

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate (CID 15438724) is cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@](C)(O)[C@H](C(C)=O)C1.
What is the InChIKey of cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The InChIKey is JJHTYGMKQXUEPN-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H24O6/c1-5-20-12(17)15(13(18)21-6-2)8-7-14(4,19)11(9-15)10(3)16/h11,19H,5-9H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 15438724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).