cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate

C18H28O4 — CID 24786679

IUPACcis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C
InChIInChI=1S/C18H28O4/c1-10(2)14-6-5-11(3)7-16(14)22-18(21)17-12(4)8-13(19)9-15(17)20/h10-12,14,16-17H,5-9H2,1-4H3/t11-,12+,14+,16-,17-/m1/s1
InChIKeyPRGRSARCPQJUKV-CASTZCHQSA-N
MW308.42 g/mol
LogP3.17
Rot. Bonds3

About cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate

cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 24786679) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID24786679
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namecis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C
InChIInChI=1S/C18H28O4/c1-10(2)14-6-5-11(3)7-16(14)22-18(21)17-12(4)8-13(19)9-15(17)20/h10-12,14,16-17H,5-9H2,1-4H3/t11-,12+,14+,16-,17-/m1/s1
InChIKeyPRGRSARCPQJUKV-CASTZCHQSA-N
XLogP3.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57089541
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 11300106
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
3-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2,4-dimethyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 11887104
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate (CID 24786679) is cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C.
What is the InChIKey of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is PRGRSARCPQJUKV-CASTZCHQSA-N. The full InChI is InChI=1S/C18H28O4/c1-10(2)14-6-5-11(3)7-16(14)22-18(21)17-12(4)8-13(19)9-15(17)20/h10-12,14,16-17H,5-9H2,1-4H3/t11-,12+,14+,16-,17-/m1/s1.
What are the key properties of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate?
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 24786679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).