methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate

C36H62O5SSi2 — CID 12072842

About methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate (PubChem CID 12072842) has the molecular formula C36H62O5SSi2 and a molecular weight of 663.13 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
• PubChem CID: 12072842
• Molecular Formula: C36H62O5SSi2
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.39
• IUPAC Name: methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
• SMILES: COC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccccc3s2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H62O5SSi2/c1-35(2,3)43(8,9)40-30-25-31(41-44(10,11)36(4,5)6)28(27(30)19-14-12-13-15-21-34(38)39-7)22-23-29(37)33-24-26-18-16-17-20-32(26)42-33/h16-18,20,24,27-31,37H,12-15,19,21-23,25H2,1-11H3/t27-,28-,29?,30+,31-/m1/s1
• InChIKey: QMDQGWZRBLSQEJ-YIWIIWOASA-N
• XLogP: 10.65
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	10.65
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate (CID 12072842) is methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate.

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

The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccccc3s2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?

The InChIKey is QMDQGWZRBLSQEJ-YIWIIWOASA-N. The full InChI is InChI=1S/C36H62O5SSi2/c1-35(2,3)43(8,9)40-30-25-31(41-44(10,11)36(4,5)6)28(27(30)19-14-12-13-15-21-34(38)39-7)22-23-29(37)33-24-26-18-16-17-20-32(26)42-33/h16-18,20,24,27-31,37H,12-15,19,21-23,25H2,1-11H3/t27-,28-,29?,30+,31-/m1/s1.

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

methyl 7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate has a molecular weight of 663.13 g/mol, XLogP of 10.65, 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,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate is sourced from PubChem (CID 12072842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).