[(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane

C58H88O5S2Si3 — CID 101251451

About [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane

[(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101251451) has the molecular formula C58H88O5S2Si3 and a molecular weight of 1013.73 g/mol. Its IUPAC name is [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 101251451
• Molecular Formula: C58H88O5S2Si3
• Molecular Weight: 1013.73 g/mol
• Exact Mass: 1012.54
• IUPAC Name: [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H](C)C[C@H]2O[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]2O[C@@H]1CC(Sc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C58H88O5S2Si3/c1-15-66(16-2,17-3)62-54-39-46(10)38-53-51(60-52(54)41-56(64-47-30-22-18-23-31-47)65-48-32-24-19-25-33-48)40-55(63-67(43(4)5,44(6)7)45(8)9)58(14,61-53)42-59-68(57(11,12)13,49-34-26-20-27-35-49)50-36-28-21-29-37-50/h18-37,43-46,51-56H,15-17,38-42H2,1-14H3/t46-,51-,52+,53+,54-,55+,58-/m0/s1
• InChIKey: FCZVKQSJTDWIPU-GYGWABODSA-N
• XLogP: 15.55
• TPSA: 46.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.73
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane (CID 101251451) is [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane is CC[Si](CC)(CC)O[C@H]1C[C@@H](C)C[C@H]2O[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]2O[C@@H]1CC(Sc1ccccc1)Sc1ccccc1.

What is the InChIKey of [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is FCZVKQSJTDWIPU-GYGWABODSA-N. The full InChI is InChI=1S/C58H88O5S2Si3/c1-15-66(16-2,17-3)62-54-39-46(10)38-53-51(60-52(54)41-56(64-47-30-22-18-23-31-47)65-48-32-24-19-25-33-48)40-55(63-67(43(4)5,44(6)7)45(8)9)58(14,61-53)42-59-68(57(11,12)13,49-34-26-20-27-35-49)50-36-28-21-29-37-50/h18-37,43-46,51-56H,15-17,38-42H2,1-14H3/t46-,51-,52+,53+,54-,55+,58-/m0/s1.

What are the key properties of [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane?

[(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 1013.73 g/mol, XLogP of 15.55, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101251451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).