[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane

C31H38INO4SSi — CID 12964134

IUPAC[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]3C[C@@H](CI)O[C@H]32)cc1
InChIInChI=1S/C31H38INO4SSi/c1-23-15-17-27(18-16-23)38(34,35)33-25(19-24-20-26(21-32)37-30(24)33)22-36-39(31(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,24-26,30H,19-22H2,1-4H3/t24-,25-,26-,30+/m0/s1
InChIKeyNOUQZWVMWXIGMG-VWDBNSKXSA-N
MW675.71 g/mol
LogP5.50
Rot. Bonds8

About [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane

[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 12964134) has the molecular formula C31H38INO4SSi and a molecular weight of 675.71 g/mol. Its IUPAC name is [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID12964134
Molecular FormulaC31H38INO4SSi
Molecular Weight675.71 g/mol
Exact Mass675.13
IUPAC Name[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]3C[C@@H](CI)O[C@H]32)cc1
InChIInChI=1S/C31H38INO4SSi/c1-23-15-17-27(18-16-23)38(34,35)33-25(19-24-20-26(21-32)37-30(24)33)22-36-39(31(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,24-26,30H,19-22H2,1-4H3/t24-,25-,26-,30+/m0/s1
InChIKeyNOUQZWVMWXIGMG-VWDBNSKXSA-N
XLogP5.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.71
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane (CID 12964134) is [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane is Cc1ccc(S(=O)(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]3C[C@@H](CI)O[C@H]32)cc1.
What is the InChIKey of [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is NOUQZWVMWXIGMG-VWDBNSKXSA-N. The full InChI is InChI=1S/C31H38INO4SSi/c1-23-15-17-27(18-16-23)38(34,35)33-25(19-24-20-26(21-32)37-30(24)33)22-36-39(31(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,24-26,30H,19-22H2,1-4H3/t24-,25-,26-,30+/m0/s1.
What are the key properties of [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane?
[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 675.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 12964134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).