[(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C30H46O4 — CID 134978167

IUPAC[(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C1/[C@H]2C=C[C@H](C2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1CCC
InChIInChI=1S/C30H46O4/c1-5-7-21-11-9-19(3)15-26(21)33-28(31)18-25-23-13-14-24(17-23)29(25)30(32)34-27-16-20(4)10-12-22(27)8-6-2/h13-14,18-24,26-27,29H,5-12,15-17H2,1-4H3/b25-18-/t19-,20-,21-,22-,23+,24-,26-,27-,29-/m1/s1
InChIKeyDENNQDSHIFMTIX-OQVSYCMQSA-N
MW470.69 g/mol
LogP7.03
Rot. Bonds8

About [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134978167) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134978167
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name[(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C1/[C@H]2C=C[C@H](C2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1CCC
InChIInChI=1S/C30H46O4/c1-5-7-21-11-9-19(3)15-26(21)33-28(31)18-25-23-13-14-24(17-23)29(25)30(32)34-27-16-20(4)10-12-22(27)8-6-2/h13-14,18-24,26-27,29H,5-12,15-17H2,1-4H3/b25-18-/t19-,20-,21-,22-,23+,24-,26-,27-,29-/m1/s1
InChIKeyDENNQDSHIFMTIX-OQVSYCMQSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134978167) is [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C1/[C@H]2C=C[C@H](C2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1CCC.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DENNQDSHIFMTIX-OQVSYCMQSA-N. The full InChI is InChI=1S/C30H46O4/c1-5-7-21-11-9-19(3)15-26(21)33-28(31)18-25-23-13-14-24(17-23)29(25)30(32)34-27-16-20(4)10-12-22(27)8-6-2/h13-14,18-24,26-27,29H,5-12,15-17H2,1-4H3/b25-18-/t19-,20-,21-,22-,23+,24-,26-,27-,29-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 470.69 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1R,2R,5R)-5-methyl-2-propylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134978167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).