(2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol

C28H48O4SSi — CID 99864525

About (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol

(2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol (PubChem CID 99864525) has the molecular formula C28H48O4SSi and a molecular weight of 508.84 g/mol. Its IUPAC name is (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
• PubChem CID: 99864525
• Molecular Formula: C28H48O4SSi
• Molecular Weight: 508.84 g/mol
• Exact Mass: 508.30
• IUPAC Name: (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
• SMILES: C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CC[C@H](O[Si](C)(C)C(C)(C)C)C4)CS3(=O)=O)CCC[C@]12C
• InChI: InChI=1S/C28H48O4SSi/c1-19(17-29)24-12-13-25-20(9-8-14-28(24,25)5)15-26-23-16-22(32-34(6,7)27(2,3)4)11-10-21(23)18-33(26,30)31/h15,19,22,24-26,29H,8-14,16-18H2,1-7H3/b20-15+/t19-,22+,24-,25+,26-,28-/m1/s1
• InChIKey: VGPRIHGJOIJOMO-FIVWBGHLSA-N
• XLogP: 6.43
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol (CID 99864525) is (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol is C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CC[C@H](O[Si](C)(C)C(C)(C)C)C4)CS3(=O)=O)CCC[C@]12C.

What is the InChIKey of (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol?

The InChIKey is VGPRIHGJOIJOMO-FIVWBGHLSA-N. The full InChI is InChI=1S/C28H48O4SSi/c1-19(17-29)24-12-13-25-20(9-8-14-28(24,25)5)15-26-23-16-22(32-34(6,7)27(2,3)4)11-10-21(23)18-33(26,30)31/h15,19,22,24-26,29H,8-14,16-18H2,1-7H3/b20-15+/t19-,22+,24-,25+,26-,28-/m1/s1.

What are the key properties of (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol?

(2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol has a molecular weight of 508.84 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,3aS,4E,7aR)-4-[[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol is sourced from PubChem (CID 99864525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).