(2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol

C45H70O8S2Si — CID 11814810

About (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol

(2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol (PubChem CID 11814810) has the molecular formula C45H70O8S2Si and a molecular weight of 831.27 g/mol. Its IUPAC name is (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
• PubChem CID: 11814810
• Molecular Formula: C45H70O8S2Si
• Molecular Weight: 831.27 g/mol
• Exact Mass: 830.43
• IUPAC Name: (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
• SMILES: C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C[C@H]2C[C@H](C[C@H](O)CC3(C[C@@H]4COC(c5ccccc5)(c5ccccc5)O4)SCCCS3)OC(C)(C)O2)OC(C)(C)O1
• InChI: InChI=1S/C45H70O8S2Si/c1-32(30-48-56(9,10)41(2,3)4)40-27-38(51-43(7,8)53-40)26-37-25-36(49-42(5,6)50-37)24-35(46)28-44(54-22-17-23-55-44)29-39-31-47-45(52-39,33-18-13-11-14-19-33)34-20-15-12-16-21-34/h11-16,18-21,32,35-40,46H,17,22-31H2,1-10H3/t32-,35-,36-,37+,38+,39+,40+/m0/s1
• InChIKey: OYQUCOBTWAMBTQ-HZSUESEESA-N
• XLogP: 10.27
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.27
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?

The IUPAC name of (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol (CID 11814810) is (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol is C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C[C@H]2C[C@H](C[C@H](O)CC3(C[C@@H]4COC(c5ccccc5)(c5ccccc5)O4)SCCCS3)OC(C)(C)O2)OC(C)(C)O1.

What is the InChIKey of (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?

The InChIKey is OYQUCOBTWAMBTQ-HZSUESEESA-N. The full InChI is InChI=1S/C45H70O8S2Si/c1-32(30-48-56(9,10)41(2,3)4)40-27-38(51-43(7,8)53-40)26-37-25-36(49-42(5,6)50-37)24-35(46)28-44(54-22-17-23-55-44)29-39-31-47-45(52-39,33-18-13-11-14-19-33)34-20-15-12-16-21-34/h11-16,18-21,32,35-40,46H,17,22-31H2,1-10H3/t32-,35-,36-,37+,38+,39+,40+/m0/s1.

What are the key properties of (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol?

(2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol has a molecular weight of 831.27 g/mol, XLogP of 10.27, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol is sourced from PubChem (CID 11814810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).