dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

C34H44O6 — CID 173329712

About dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 173329712) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
• PubChem CID: 173329712
• Molecular Formula: C34H44O6
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.31
• IUPAC Name: dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
• SMILES: C=CC(CC1(c2ccccc2)O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1)C1(CCCCC)CCC(c2ccccc2)CC1
• InChI: InChI=1S/C34H44O6/c1-5-7-14-21-33(22-19-26(20-23-33)25-15-10-8-11-16-25)27(6-2)24-34(28-17-12-9-13-18-28)39-29(31(35)37-3)30(40-34)32(36)38-4/h6,8-13,15-18,26-27,29-30H,2,5,7,14,19-24H2,1,3-4H3/t26?,27?,29-,30-,33?/m1/s1
• InChIKey: YKDJKNPBSGHRDP-LMZIKWILSA-N
• XLogP: 7.09
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?

The IUPAC name of dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate (CID 173329712) is dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate.

What is the SMILES notation for dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?

The canonical SMILES for dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate is C=CC(CC1(c2ccccc2)O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1)C1(CCCCC)CCC(c2ccccc2)CC1.

What is the InChIKey of dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?

The InChIKey is YKDJKNPBSGHRDP-LMZIKWILSA-N. The full InChI is InChI=1S/C34H44O6/c1-5-7-14-21-33(22-19-26(20-23-33)25-15-10-8-11-16-25)27(6-2)24-34(28-17-12-9-13-18-28)39-29(31(35)37-3)30(40-34)32(36)38-4/h6,8-13,15-18,26-27,29-30H,2,5,7,14,19-24H2,1,3-4H3/t26?,27?,29-,30-,33?/m1/s1.

What are the key properties of dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?

dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 548.72 g/mol, XLogP of 7.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 173329712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).