[(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C22H38O4 — CID 91391382

About [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

[(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 91391382) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
• PubChem CID: 91391382
• Molecular Formula: C22H38O4
• Molecular Weight: 366.54 g/mol
• Exact Mass: 366.28
• IUPAC Name: [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
• SMILES: CC(C)C1CC[C@@H](C)CC1(OC=O)C(=O)OC1C[C@H](C(C)C)CC[C@@H]1C
• InChI: InChI=1S/C22H38O4/c1-14(2)18-9-8-17(6)20(11-18)26-21(24)22(25-13-23)12-16(5)7-10-19(22)15(3)4/h13-20H,7-12H2,1-6H3/t16-,17+,18-,19?,20?,22?/m1/s1
• InChIKey: OWDYFSVBWNSGPS-QPEUMRQUSA-N
• XLogP: 4.99
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?

The IUPAC name of [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 91391382) is [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

What is the SMILES notation for [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?

The canonical SMILES for [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CC[C@@H](C)CC1(OC=O)C(=O)OC1C[C@H](C(C)C)CC[C@@H]1C.

What is the InChIKey of [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?

The InChIKey is OWDYFSVBWNSGPS-QPEUMRQUSA-N. The full InChI is InChI=1S/C22H38O4/c1-14(2)18-9-8-17(6)20(11-18)26-21(24)22(25-13-23)12-16(5)7-10-19(22)15(3)4/h13-20H,7-12H2,1-6H3/t16-,17+,18-,19?,20?,22?/m1/s1.

What are the key properties of [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?

[(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 366.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] (5R)-1-formyloxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 91391382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).