methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

C35H56O6SSi — CID 67643909

About methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 67643909) 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-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

• Compound Name: methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
• PubChem CID: 67643909
• 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-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
• SMILES: CCCC(=O)OC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/C(O)CCCCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C35H56O6SSi/c1-8-17-33(38)40-31-26-30(41-43(6,7)35(2,3)4)29(34(31)42-25-16-10-13-22-32(37)39-5)24-23-28(36)21-15-14-20-27-18-11-9-12-19-27/h9,11-12,18-19,23-24,28-30,36H,8,10,13-17,20-22,25-26H2,1-7H3/b24-23+/t28?,29-,30+/m0/s1
• InChIKey: CQSOXAQJDMSIBZ-DZFPWQJBSA-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-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?

The IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 67643909) is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

What is the SMILES notation for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?

The canonical SMILES for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is CCCC(=O)OC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/C(O)CCCCc2ccccc2)[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-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?

The InChIKey is CQSOXAQJDMSIBZ-DZFPWQJBSA-N. The full InChI is InChI=1S/C35H56O6SSi/c1-8-17-33(38)40-31-26-30(41-43(6,7)35(2,3)4)29(34(31)42-25-16-10-13-22-32(37)39-5)24-23-28(36)21-15-14-20-27-18-11-9-12-19-27/h9,11-12,18-19,23-24,28-30,36H,8,10,13-17,20-22,25-26H2,1-7H3/b24-23+/t28?,29-,30+/m0/s1.

What are the key properties of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?

methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate 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-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 67643909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).