[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate

C26H38O4 — CID 11729376

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate (PubChem CID 11729376) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate
• PubChem CID: 11729376
• Molecular Formula: C26H38O4
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.28
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@]1(O)C=C[C@@H](OC(C)(C)c2ccccc2)C1
• InChI: InChI=1S/C26H38O4/c1-18(2)22-12-11-19(3)15-23(22)29-24(27)17-26(28)14-13-21(16-26)30-25(4,5)20-9-7-6-8-10-20/h6-10,13-14,18-19,21-23,28H,11-12,15-17H2,1-5H3/t19-,21-,22+,23-,26+/m1/s1
• InChIKey: XHEIAJMOOSOAEC-YRHADEBDSA-N
• XLogP: 5.39
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate (CID 11729376) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@]1(O)C=C[C@@H](OC(C)(C)c2ccccc2)C1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate?

The InChIKey is XHEIAJMOOSOAEC-YRHADEBDSA-N. The full InChI is InChI=1S/C26H38O4/c1-18(2)22-12-11-19(3)15-23(22)29-24(27)17-26(28)14-13-21(16-26)30-25(4,5)20-9-7-6-8-10-20/h6-10,13-14,18-19,21-23,28H,11-12,15-17H2,1-5H3/t19-,21-,22+,23-,26+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate has a molecular weight of 414.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 11729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).