methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate

C31H62O4Si2 — CID 59719066

About methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate

methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate (PubChem CID 59719066) has the molecular formula C31H62O4Si2 and a molecular weight of 555.01 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate
• PubChem CID: 59719066
• Molecular Formula: C31H62O4Si2
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.42
• IUPAC Name: methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate
• SMILES: C=C(C)CCC[C@H]1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC
• InChI: InChI=1S/C31H62O4Si2/c1-24(2)19-18-21-26-25(20-16-14-15-17-22-29(32)33-9)27(34-36(10,11)30(3,4)5)23-28(26)35-37(12,13)31(6,7)8/h25-28H,1,14-23H2,2-13H3/t25-,26-,27?,28?/m1/s1
• InChIKey: AHCNKMYGGNTINB-XPALAHHGSA-N
• XLogP: 9.66
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	9.66
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 methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate (CID 59719066) is methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate is C=C(C)CCC[C@H]1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC.

What is the InChIKey of methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate?

The InChIKey is AHCNKMYGGNTINB-XPALAHHGSA-N. The full InChI is InChI=1S/C31H62O4Si2/c1-24(2)19-18-21-26-25(20-16-14-15-17-22-29(32)33-9)27(34-36(10,11)30(3,4)5)23-28(26)35-37(12,13)31(6,7)8/h25-28H,1,14-23H2,2-13H3/t25-,26-,27?,28?/m1/s1.

What are the key properties of methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate?

methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate has a molecular weight of 555.01 g/mol, XLogP of 9.66, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(4-methylpent-4-enyl)cyclopentyl]heptanoate is sourced from PubChem (CID 59719066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).