2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol

C28H48O2SSi — CID 10719392

About 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol

2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol (PubChem CID 10719392) has the molecular formula C28H48O2SSi and a molecular weight of 476.84 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol
• PubChem CID: 10719392
• Molecular Formula: C28H48O2SSi
• Molecular Weight: 476.84 g/mol
• Exact Mass: 476.31
• IUPAC Name: 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol
• SMILES: C[C@@H](CSc1cccc(C(C)(C)O)c1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C28H48O2SSi/c1-20(19-31-22-13-10-12-21(18-22)27(5,6)29)23-15-16-24-25(14-11-17-28(23,24)7)30-32(8,9)26(2,3)4/h10,12-13,18,20,23-25,29H,11,14-17,19H2,1-9H3/t20-,23+,24-,25-,28+/m0/s1
• InChIKey: BXDUZJBNGUMTBH-CEXUTURCSA-N
• XLogP: 8.25
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.84
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol?

The IUPAC name of 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol (CID 10719392) is 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol.

What is the SMILES notation for 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol?

The canonical SMILES for 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol is C[C@@H](CSc1cccc(C(C)(C)O)c1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol?

The InChIKey is BXDUZJBNGUMTBH-CEXUTURCSA-N. The full InChI is InChI=1S/C28H48O2SSi/c1-20(19-31-22-13-10-12-21(18-22)27(5,6)29)23-15-16-24-25(14-11-17-28(23,24)7)30-32(8,9)26(2,3)4/h10,12-13,18,20,23-25,29H,11,14-17,19H2,1-9H3/t20-,23+,24-,25-,28+/m0/s1.

What are the key properties of 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol?

2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol has a molecular weight of 476.84 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol is sourced from PubChem (CID 10719392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).