(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol

C33H40O4SSi — CID 10030719

About (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol

(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol (PubChem CID 10030719) has the molecular formula C33H40O4SSi and a molecular weight of 560.83 g/mol. Its IUPAC name is (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol.

Molecular Properties

• Compound Name: (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol
• PubChem CID: 10030719
• Molecular Formula: C33H40O4SSi
• Molecular Weight: 560.83 g/mol
• Exact Mass: 560.24
• IUPAC Name: (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol
• SMILES: CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)/C=C/CSc2ccccc2)O1
• InChI: InChI=1S/C33H40O4SSi/c1-5-35-31-24-23-30(32(36-31)29(34)22-15-25-38-26-16-9-6-10-17-26)37-39(33(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-24,29-32,34H,5,25H2,1-4H3/b22-15+/t29-,30-,31-,32+/m0/s1
• InChIKey: ORIQRVVREHUUNS-LUKSKNLTSA-N
• XLogP: 5.96
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.83
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol?

The IUPAC name of (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol (CID 10030719) is (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol.

What is the SMILES notation for (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol?

The canonical SMILES for (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol is CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](O)/C=C/CSc2ccccc2)O1.

What is the InChIKey of (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol?

The InChIKey is ORIQRVVREHUUNS-LUKSKNLTSA-N. The full InChI is InChI=1S/C33H40O4SSi/c1-5-35-31-24-23-30(32(36-31)29(34)22-15-25-38-26-16-9-6-10-17-26)37-39(33(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-24,29-32,34H,5,25H2,1-4H3/b22-15+/t29-,30-,31-,32+/m0/s1.

What are the key properties of (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol?

(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol has a molecular weight of 560.83 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 10030719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).