(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C19H30O4 — CID 57089541

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC1=CC(=O)C(C(=O)OC2CC(C)CCC2C(C)C)[C@@H](C)C1
InChIInChI=1S/C19H30O4/c1-11(2)15-7-6-12(3)8-17(15)23-19(21)18-13(4)9-14(22-5)10-16(18)20/h10-13,15,17-18H,6-9H2,1-5H3/t12?,13-,15?,17?,18?/m0/s1
InChIKeySGOUFQVGMJAIDU-KYCAFDFSSA-N
MW322.45 g/mol
LogP3.75
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 57089541) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID57089541
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC1=CC(=O)C(C(=O)OC2CC(C)CCC2C(C)C)[C@@H](C)C1
InChIInChI=1S/C19H30O4/c1-11(2)15-7-6-12(3)8-17(15)23-19(21)18-13(4)9-14(22-5)10-16(18)20/h10-13,15,17-18H,6-9H2,1-5H3/t12?,13-,15?,17?,18?/m0/s1
InChIKeySGOUFQVGMJAIDU-KYCAFDFSSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

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
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
CID 24786679
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
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
5-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycyclopent-2-en-1-one
CID 130467627
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 11300106
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
(1S,2S,3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100981332
3-O-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S,6Z)-6-(carbamoylhydrazinylidene)-2,4-dimethylcyclohex-4-ene-1,3-dicarboxylate
CID 124768240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 57089541) is (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC1=CC(=O)C(C(=O)OC2CC(C)CCC2C(C)C)[C@@H](C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is SGOUFQVGMJAIDU-KYCAFDFSSA-N. The full InChI is InChI=1S/C19H30O4/c1-11(2)15-7-6-12(3)8-17(15)23-19(21)18-13(4)9-14(22-5)10-16(18)20/h10-13,15,17-18H,6-9H2,1-5H3/t12?,13-,15?,17?,18?/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57089541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).