[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate

C30H54O4Si — CID 11049436

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate (PubChem CID 11049436) has the molecular formula C30H54O4Si and a molecular weight of 506.84 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate
• PubChem CID: 11049436
• Molecular Formula: C30H54O4Si
• Molecular Weight: 506.84 g/mol
• Exact Mass: 506.38
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate
• SMILES: C=C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@](O)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1=CCCC1
• InChI: InChI=1S/C30H54O4Si/c1-11-25(19-33-35(21(4)5,22(6)7)23(8)9)30(32,26-14-12-13-15-26)29(31)34-28-18-24(10)16-17-27(28)20(2)3/h11,14,20-25,27-28,32H,1,12-13,15-19H2,2-10H3/t24-,25+,27+,28-,30+/m1/s1
• InChIKey: JMMWRTMXNFDDLV-KGOMYZJSSA-N
• XLogP: 7.83
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate (CID 11049436) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate is C=C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@](O)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1=CCCC1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate?

The InChIKey is JMMWRTMXNFDDLV-KGOMYZJSSA-N. The full InChI is InChI=1S/C30H54O4Si/c1-11-25(19-33-35(21(4)5,22(6)7)23(8)9)30(32,26-14-12-13-15-26)29(31)34-28-18-24(10)16-17-27(28)20(2)3/h11,14,20-25,27-28,32H,1,12-13,15-19H2,2-10H3/t24-,25+,27+,28-,30+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate has a molecular weight of 506.84 g/mol, XLogP of 7.83, 12 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] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate is sourced from PubChem (CID 11049436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).