bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C35H56O4 — CID 11295674

About bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 11295674) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• PubChem CID: 11295674
• Molecular Formula: C35H56O4
• Molecular Weight: 540.83 g/mol
• Exact Mass: 540.42
• IUPAC Name: bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• SMILES: CC(C)=CCC[C@@]1(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C35H56O4/c1-21(2)10-9-17-35(34(37)39-31-19-25(8)12-16-29(31)23(5)6)27-14-13-26(20-27)32(35)33(36)38-30-18-24(7)11-15-28(30)22(3)4/h10,13-14,22-32H,9,11-12,15-20H2,1-8H3/t24-,25-,26-,27+,28+,29+,30-,31-,32+,35+/m1/s1
• InChIKey: CBKQJHBFYPQQBS-GBQQJKAYSA-N
• XLogP: 8.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 11295674) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)=CCC[C@@]1(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]2C=C[C@H]1C2.

What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The InChIKey is CBKQJHBFYPQQBS-GBQQJKAYSA-N. The full InChI is InChI=1S/C35H56O4/c1-21(2)10-9-17-35(34(37)39-31-19-25(8)12-16-29(31)23(5)6)27-14-13-26(20-27)32(35)33(36)38-30-18-24(7)11-15-28(30)22(3)4/h10,13-14,22-32H,9,11-12,15-20H2,1-8H3/t24-,25-,26-,27+,28+,29+,30-,31-,32+,35+/m1/s1.

What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 540.83 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 11295674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).