methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate

C21H34O4 — CID 5315016

IUPACmethyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(C)(C2CCC(C(C)C)CC2=O)C1CC=O
InChIInChI=1S/C21H34O4/c1-14(2)15-7-8-16(17(23)13-15)20(3)10-6-11-21(4,19(24)25-5)18(20)9-12-22/h12,14-16,18H,6-11,13H2,1-5H3/t15?,16?,18?,20?,21-/m1/s1
InChIKeyVDBVNIIMLIIJEX-ATYLQFPVSA-N
MW350.50 g/mol
LogP4.20
Rot. Bonds5

About methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate

methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 5315016) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID5315016
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(C)(C2CCC(C(C)C)CC2=O)C1CC=O
InChIInChI=1S/C21H34O4/c1-14(2)15-7-8-16(17(23)13-15)20(3)10-6-11-21(4,19(24)25-5)18(20)9-12-22/h12,14-16,18H,6-11,13H2,1-5H3/t15?,16?,18?,20?,21-/m1/s1
InChIKeyVDBVNIIMLIIJEX-ATYLQFPVSA-N
XLogP4.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 139096061
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 618154
cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
CID 10977574
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 70593704
methyl 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73193532
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970540
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 46397520
methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate
CID 70636169

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate (CID 5315016) is methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate is COC(=O)[C@]1(C)CCCC(C)(C2CCC(C(C)C)CC2=O)C1CC=O.
What is the InChIKey of methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is VDBVNIIMLIIJEX-ATYLQFPVSA-N. The full InChI is InChI=1S/C21H34O4/c1-14(2)15-7-8-16(17(23)13-15)20(3)10-6-11-21(4,19(24)25-5)18(20)9-12-22/h12,14-16,18H,6-11,13H2,1-5H3/t15?,16?,18?,20?,21-/m1/s1.
What are the key properties of methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate?
methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 5315016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).