methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate

C35H56O6SSi — CID 57129811

About methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate

methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate (PubChem CID 57129811) has the molecular formula C35H56O6SSi and a molecular weight of 632.98 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate.

Molecular Properties

• Compound Name: methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate
• PubChem CID: 57129811
• Molecular Formula: C35H56O6SSi
• Molecular Weight: 632.98 g/mol
• Exact Mass: 632.36
• IUPAC Name: methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate
• SMILES: CCCC(=O)OC1=C(SCCCCC(O)C(=O)OC)[C@@H](C=CCCCCCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C35H56O6SSi/c1-8-19-32(37)40-31-26-30(41-43(6,7)35(2,3)4)28(33(31)42-25-18-17-24-29(36)34(38)39-5)23-16-11-9-10-13-20-27-21-14-12-15-22-27/h12,14-16,21-23,28-30,36H,8-11,13,17-20,24-26H2,1-7H3/t28-,29?,30+/m0/s1
• InChIKey: FEFVCQQAHADADB-YFISABEZSA-N
• XLogP: 8.75
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.98
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate?

The IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate (CID 57129811) is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate.

What is the SMILES notation for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate?

The canonical SMILES for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate is CCCC(=O)OC1=C(SCCCCC(O)C(=O)OC)[C@@H](C=CCCCCCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate?

The InChIKey is FEFVCQQAHADADB-YFISABEZSA-N. The full InChI is InChI=1S/C35H56O6SSi/c1-8-19-32(37)40-31-26-30(41-43(6,7)35(2,3)4)28(33(31)42-25-18-17-24-29(36)34(38)39-5)23-16-11-9-10-13-20-27-21-14-12-15-22-27/h12,14-16,21-23,28-30,36H,8-11,13,17-20,24-26H2,1-7H3/t28-,29?,30+/m0/s1.

What are the key properties of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate?

methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate has a molecular weight of 632.98 g/mol, XLogP of 8.75, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(7-phenylhept-1-enyl)cyclopenten-1-yl]sulfanyl-2-hydroxyhexanoate is sourced from PubChem (CID 57129811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).