trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate

C26H32O2 — CID 11440296

About trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate

trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate (PubChem CID 11440296) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
• PubChem CID: 11440296
• Molecular Formula: C26H32O2
• Molecular Weight: 376.54 g/mol
• Exact Mass: 376.24
• IUPAC Name: trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H32O2/c1-17(2)21-15-14-18(3)16-22(21)28-26(27)25-23(19-10-6-4-7-11-19)24(25)20-12-8-5-9-13-20/h4-13,17-18,21-25H,14-16H2,1-3H3/t18-,21+,22+,23+,24+/m1/s1
• InChIKey: YOMVIVCKQHDVSX-HVURCESRSA-N
• XLogP: 6.19
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?

The IUPAC name of trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate (CID 11440296) is trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1.

What is the InChIKey of trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?

The InChIKey is YOMVIVCKQHDVSX-HVURCESRSA-N. The full InChI is InChI=1S/C26H32O2/c1-17(2)21-15-14-18(3)16-22(21)28-26(27)25-23(19-10-6-4-7-11-19)24(25)20-12-8-5-9-13-20/h4-13,17-18,21-25H,14-16H2,1-3H3/t18-,21+,22+,23+,24+/m1/s1.

What are the key properties of trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?

trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate is sourced from PubChem (CID 11440296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).