(3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol

C28H37NO6SSi — CID 57412658

About (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol

(3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol (PubChem CID 57412658) has the molecular formula C28H37NO6SSi and a molecular weight of 543.76 g/mol. Its IUPAC name is (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol.

Molecular Properties

• Compound Name: (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol
• PubChem CID: 57412658
• Molecular Formula: C28H37NO6SSi
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.21
• IUPAC Name: (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccc4c(c3)OCO4)C3=C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]32)cc1
• InChI: InChI=1S/C28H37NO6SSi/c1-18-7-10-20(11-8-18)36(31,32)29-16-22(19-9-12-25-27(13-19)34-17-33-25)21-14-24(30)26(15-23(21)29)35-37(5,6)28(2,3)4/h7-14,22-24,26,30H,15-17H2,1-6H3/t22-,23+,24+,26-/m0/s1
• InChIKey: QZFIUHGUYNAHSB-WSKLTFMVSA-N
• XLogP: 4.96
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol?

The IUPAC name of (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol (CID 57412658) is (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol.

What is the SMILES notation for (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol?

The canonical SMILES for (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol is Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccc4c(c3)OCO4)C3=C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]32)cc1.

What is the InChIKey of (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol?

The InChIKey is QZFIUHGUYNAHSB-WSKLTFMVSA-N. The full InChI is InChI=1S/C28H37NO6SSi/c1-18-7-10-20(11-8-18)36(31,32)29-16-22(19-9-12-25-27(13-19)34-17-33-25)21-14-24(30)26(15-23(21)29)35-37(5,6)28(2,3)4/h7-14,22-24,26,30H,15-17H2,1-6H3/t22-,23+,24+,26-/m0/s1.

What are the key properties of (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol?

(3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol has a molecular weight of 543.76 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol is sourced from PubChem (CID 57412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).