(3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol

C32H36O5SSi — CID 101038658

About (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol

(3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol (PubChem CID 101038658) has the molecular formula C32H36O5SSi and a molecular weight of 560.79 g/mol. Its IUPAC name is (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

• Compound Name: (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
• PubChem CID: 101038658
• Molecular Formula: C32H36O5SSi
• Molecular Weight: 560.79 g/mol
• Exact Mass: 560.21
• IUPAC Name: (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
• SMILES: C#CC(CS(=O)(=O)c1ccccc1)C1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O
• InChI: InChI=1S/C32H36O5SSi/c1-5-25(24-38(34,35)27-15-9-6-10-16-27)31-30(33)22-21-26(37-31)23-36-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h1,6-22,25-26,30-31,33H,23-24H2,2-4H3/t25?,26-,30+,31?/m0/s1
• InChIKey: JODUYNYKDRHHCO-DVXUYQPTSA-N
• XLogP: 3.97
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.79
LogP ≤ 5	3.97
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 (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?

The IUPAC name of (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol (CID 101038658) is (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol.

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

The canonical SMILES for (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol is C#CC(CS(=O)(=O)c1ccccc1)C1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O.

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

The InChIKey is JODUYNYKDRHHCO-DVXUYQPTSA-N. The full InChI is InChI=1S/C32H36O5SSi/c1-5-25(24-38(34,35)27-15-9-6-10-16-27)31-30(33)22-21-26(37-31)23-36-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h1,6-22,25-26,30-31,33H,23-24H2,2-4H3/t25?,26-,30+,31?/m0/s1.

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

(3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 560.79 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-2-[1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 101038658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).