methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

C29H54O6Si — CID 91129382

About methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (PubChem CID 91129382) has the molecular formula C29H54O6Si and a molecular weight of 526.83 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• PubChem CID: 91129382
• Molecular Formula: C29H54O6Si
• Molecular Weight: 526.83 g/mol
• Exact Mass: 526.37
• IUPAC Name: methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC1(CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CC(O)[C@@H]2CC=CCCCC(=O)OC)OCCO1
• InChI: InChI=1S/C29H54O6Si/c1-8-9-14-18-29(33-20-21-34-29)19-17-24-23(15-12-10-11-13-16-27(31)32-5)25(30)22-26(24)35-36(6,7)28(2,3)4/h10,12,23-26,30H,8-9,11,13-22H2,1-7H3/t23-,24-,25?,26?/m1/s1
• InChIKey: IPFNQNICUGMEQL-TYPLQMOASA-N
• XLogP: 6.77
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.83
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (CID 91129382) is methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is CCCCCC1(CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CC(O)[C@@H]2CC=CCCCC(=O)OC)OCCO1.

What is the InChIKey of methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The InChIKey is IPFNQNICUGMEQL-TYPLQMOASA-N. The full InChI is InChI=1S/C29H54O6Si/c1-8-9-14-18-29(33-20-21-34-29)19-17-24-23(15-12-10-11-13-16-27(31)32-5)25(30)22-26(24)35-36(6,7)28(2,3)4/h10,12,23-26,30H,8-9,11,13-22H2,1-7H3/t23-,24-,25?,26?/m1/s1.

What are the key properties of methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 526.83 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91129382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).