[[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate

C33H41NO7SSi — CID 25139256

About [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate

[[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate (PubChem CID 25139256) has the molecular formula C33H41NO7SSi and a molecular weight of 623.84 g/mol. Its IUPAC name is [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate
• PubChem CID: 25139256
• Molecular Formula: C33H41NO7SSi
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.24
• IUPAC Name: [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate
• SMILES: Cc1cc(C)c(S(=O)(=O)ONC(=O)O[C@H]2C=C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC2)c(C)c1
• InChI: InChI=1S/C33H41NO7SSi/c1-24-21-25(2)31(26(3)22-24)42(36,37)41-34-32(35)40-28-18-17-27(38-23-28)19-20-39-43(33(4,5)6,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-18,21-22,27-28H,19-20,23H2,1-6H3,(H,34,35)/t27-,28+/m1/s1
• InChIKey: SFVWKUAQVAULMW-IZLXSDGUSA-N
• XLogP: 5.25
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate?

The IUPAC name of [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate (CID 25139256) is [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)ONC(=O)O[C@H]2C=C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC2)c(C)c1.

What is the InChIKey of [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate?

The InChIKey is SFVWKUAQVAULMW-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H41NO7SSi/c1-24-21-25(2)31(26(3)22-24)42(36,37)41-34-32(35)40-28-18-17-27(38-23-28)19-20-39-43(33(4,5)6,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-18,21-22,27-28H,19-20,23H2,1-6H3,(H,34,35)/t27-,28+/m1/s1.

What are the key properties of [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate?

[[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 623.84 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-yl]oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 25139256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).