methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C38H61ClO5S3Si2 — CID 11961365

IUPACmethyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H61ClO5S3Si2/c1-36(2,3)48(10,11)43-26(20-22-30-32(39)27-17-14-15-18-29(27)47-30)19-21-28-33(46-24-16-23-45-25-31(40)42-9)34(41)38(7,8)35(28)44-49(12,13)37(4,5)6/h14-15,17-19,21,26,28,33,35H,16,20,22-25H2,1-13H3/b21-19+/t26?,28-,33-,35+/m1/s1
InChIKeyQTPGIXFYQJJNGU-UTTUYDSASA-N
MW785.73 g/mol
LogP11.45
Rot. Bonds16

About methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 11961365) has the molecular formula C38H61ClO5S3Si2 and a molecular weight of 785.73 g/mol. Its IUPAC name is methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID11961365
Molecular FormulaC38H61ClO5S3Si2
Molecular Weight785.73 g/mol
Exact Mass784.29
IUPAC Namemethyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H61ClO5S3Si2/c1-36(2,3)48(10,11)43-26(20-22-30-32(39)27-17-14-15-18-29(27)47-30)19-21-28-33(46-24-16-23-45-25-31(40)42-9)34(41)38(7,8)35(28)44-49(12,13)37(4,5)6/h14-15,17-19,21,26,28,33,35H,16,20,22-25H2,1-13H3/b21-19+/t26?,28-,33-,35+/m1/s1
InChIKeyQTPGIXFYQJJNGU-UTTUYDSASA-N
XLogP11.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.73
LogP ≤ 511.45
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,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 11961365) is methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is QTPGIXFYQJJNGU-UTTUYDSASA-N. The full InChI is InChI=1S/C38H61ClO5S3Si2/c1-36(2,3)48(10,11)43-26(20-22-30-32(39)27-17-14-15-18-29(27)47-30)19-21-28-33(46-24-16-23-45-25-31(40)42-9)34(41)38(7,8)35(28)44-49(12,13)37(4,5)6/h14-15,17-19,21,26,28,33,35H,16,20,22-25H2,1-13H3/b21-19+/t26?,28-,33-,35+/m1/s1.
What are the key properties of methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 785.73 g/mol, XLogP of 11.45, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-chloro-1-benzothiophen-2-yl)pent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 11961365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).