methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate

C42H72O5S3Si3 — CID 91528943

IUPACmethyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(CCc1cc2ccccc2s1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H72O5S3Si3/c1-40(2,3)51(11,12)45-32(22-24-33-28-31-20-17-18-21-37(31)50-33)23-25-34-35(46-52(13,14)41(4,5)6)29-36(47-53(15,16)42(7,8)9)39(34)49-27-19-26-48-30-38(43)44-10/h17-18,20-21,23,25,28-29,32,34-35,39H,19,22,24,26-27,30H2,1-16H3/t32?,34-,35+,39+/m0/s1
InChIKeyPVCFPEMCSBBGTQ-XXLHZGCRSA-N
MW837.49 g/mol
LogP13.10
Rot. Bonds18

About methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate (PubChem CID 91528943) has the molecular formula C42H72O5S3Si3 and a molecular weight of 837.49 g/mol. Its IUPAC name is methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate
PubChem CID91528943
Molecular FormulaC42H72O5S3Si3
Molecular Weight837.49 g/mol
Exact Mass836.38
IUPAC Namemethyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(CCc1cc2ccccc2s1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H72O5S3Si3/c1-40(2,3)51(11,12)45-32(22-24-33-28-31-20-17-18-21-37(31)50-33)23-25-34-35(46-52(13,14)41(4,5)6)29-36(47-53(15,16)42(7,8)9)39(34)49-27-19-26-48-30-38(43)44-10/h17-18,20-21,23,25,28-29,32,34-35,39H,19,22,24,26-27,30H2,1-16H3/t32?,34-,35+,39+/m0/s1
InChIKeyPVCFPEMCSBBGTQ-XXLHZGCRSA-N
XLogP13.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.49
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate (CID 91528943) is methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(CCc1cc2ccccc2s1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate?
The InChIKey is PVCFPEMCSBBGTQ-XXLHZGCRSA-N. The full InChI is InChI=1S/C42H72O5S3Si3/c1-40(2,3)51(11,12)45-32(22-24-33-28-31-20-17-18-21-37(31)50-33)23-25-34-35(46-52(13,14)41(4,5)6)29-36(47-53(15,16)42(7,8)9)39(34)49-27-19-26-48-30-38(43)44-10/h17-18,20-21,23,25,28-29,32,34-35,39H,19,22,24,26-27,30H2,1-16H3/t32?,34-,35+,39+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate has a molecular weight of 837.49 g/mol, XLogP of 13.10, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,4R,5S)-5-[5-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 91528943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).