(3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one

C43H66O4Si — CID 11227693

About (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one

(3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one (PubChem CID 11227693) has the molecular formula C43H66O4Si and a molecular weight of 675.08 g/mol. Its IUPAC name is (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one
• PubChem CID: 11227693
• Molecular Formula: C43H66O4Si
• Molecular Weight: 675.08 g/mol
• Exact Mass: 674.47
• IUPAC Name: (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one
• SMILES: CC/C=C\C[C@H]1C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1CCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H66O4Si/c1-8-9-16-27-38-39(42(47-41(38)44)46-40-32-34(4)29-30-37(40)33(2)3)28-21-12-10-11-13-22-31-45-48(43(5,6)7,35-23-17-14-18-24-35)36-25-19-15-20-26-36/h9,14-20,23-26,33-34,37-40,42H,8,10-13,21-22,27-32H2,1-7H3/b16-9-/t34-,37+,38-,39-,40-,42-/m1/s1
• InChIKey: CIALYZCDNFEUHP-TYTSWYPWSA-N
• XLogP: 10.24
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.08
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one?

The IUPAC name of (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one (CID 11227693) is (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one.

What is the SMILES notation for (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one?

The canonical SMILES for (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one is CC/C=C\C[C@H]1C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1CCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one?

The InChIKey is CIALYZCDNFEUHP-TYTSWYPWSA-N. The full InChI is InChI=1S/C43H66O4Si/c1-8-9-16-27-38-39(42(47-41(38)44)46-40-32-34(4)29-30-37(40)33(2)3)28-21-12-10-11-13-22-31-45-48(43(5,6)7,35-23-17-14-18-24-35)36-25-19-15-20-26-36/h9,14-20,23-26,33-34,37-40,42H,8,10-13,21-22,27-32H2,1-7H3/b16-9-/t34-,37+,38-,39-,40-,42-/m1/s1.

What are the key properties of (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one?

(3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one has a molecular weight of 675.08 g/mol, XLogP of 10.24, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one is sourced from PubChem (CID 11227693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).