methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate

C30H41ClO4S3Si — CID 91219593

About methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate (PubChem CID 91219593) has the molecular formula C30H41ClO4S3Si and a molecular weight of 625.39 g/mol. Its IUPAC name is methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate
• PubChem CID: 91219593
• Molecular Formula: C30H41ClO4S3Si
• Molecular Weight: 625.39 g/mol
• Exact Mass: 624.16
• IUPAC Name: methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate
• SMILES: COC(=O)CSCCCS[C@H]1C(=O)C=CC1C=C[C@@H](CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H41ClO4S3Si/c1-30(2,3)39(5,6)35-22(15-17-26-28(31)23-10-7-8-11-25(23)38-26)14-12-21-13-16-24(32)29(21)37-19-9-18-36-20-27(33)34-4/h7-8,10-14,16,21-22,29H,9,15,17-20H2,1-6H3/t21?,22-,29+/m0/s1
• InChIKey: USKRUOQRSRIOIP-AMPAJVPISA-N
• XLogP: 8.59
• TPSA: 52.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.39
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
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 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate?

The IUPAC name of methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate (CID 91219593) is methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate?

The canonical SMILES for methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C=CC1C=C[C@@H](CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate?

The InChIKey is USKRUOQRSRIOIP-AMPAJVPISA-N. The full InChI is InChI=1S/C30H41ClO4S3Si/c1-30(2,3)39(5,6)35-22(15-17-26-28(31)23-10-7-8-11-25(23)38-26)14-12-21-13-16-24(32)29(21)37-19-9-18-36-20-27(33)34-4/h7-8,10-14,16,21-22,29H,9,15,17-20H2,1-6H3/t21?,22-,29+/m0/s1.

What are the key properties of methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate?

methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate has a molecular weight of 625.39 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-5-oxocyclopent-3-en-1-yl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 91219593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).