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

C33H38O4SSi — CID 10370535

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

(1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol (PubChem CID 10370535) has the molecular formula C33H38O4SSi and a molecular weight of 558.82 g/mol. Its IUPAC name is (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
• PubChem CID: 10370535
• Molecular Formula: C33H38O4SSi
• Molecular Weight: 558.82 g/mol
• Exact Mass: 558.23
• IUPAC Name: (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
• SMILES: CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@H](O)C#CCSc2ccccc2)O1
• InChI: InChI=1S/C33H38O4SSi/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/h6-14,16-21,23-24,29-32,34H,5,25H2,1-4H3/t29-,30+,31+,32-/m1/s1
• InChIKey: ZKTVSKCTGUJWPX-OKDNLZPVSA-N
• XLogP: 5.41
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.82
LogP ≤ 5	5.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol (CID 10370535) is (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol.

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

The canonical SMILES for (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol is CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@H](O)C#CCSc2ccccc2)O1.

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

The InChIKey is ZKTVSKCTGUJWPX-OKDNLZPVSA-N. The full InChI is InChI=1S/C33H38O4SSi/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/h6-14,16-21,23-24,29-32,34H,5,25H2,1-4H3/t29-,30+,31+,32-/m1/s1.

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

(1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol has a molecular weight of 558.82 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol is sourced from PubChem (CID 10370535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).