(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

C31H38O7SSi — CID 11146295

About (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (PubChem CID 11146295) has the molecular formula C31H38O7SSi and a molecular weight of 582.79 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

• Compound Name: (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
• PubChem CID: 11146295
• Molecular Formula: C31H38O7SSi
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.21
• IUPAC Name: (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@](O)(CS(=O)(=O)c1ccccc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H38O7SSi/c1-29(2,3)40(24-17-11-7-12-18-24,25-19-13-8-14-20-25)35-21-26-27-28(38-30(4,5)37-27)31(32,36-26)22-39(33,34)23-15-9-6-10-16-23/h6-20,26-28,32H,21-22H2,1-5H3/t26-,27-,28-,31+/m1/s1
• InChIKey: YORNNRZQSDMYFH-WIXZECKYSA-N
• XLogP: 3.64
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?

The IUPAC name of (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (CID 11146295) is (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.

What is the SMILES notation for (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?

The canonical SMILES for (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is CC1(C)O[C@H]2[C@@H](O1)[C@](O)(CS(=O)(=O)c1ccccc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?

The InChIKey is YORNNRZQSDMYFH-WIXZECKYSA-N. The full InChI is InChI=1S/C31H38O7SSi/c1-29(2,3)40(24-17-11-7-12-18-24,25-19-13-8-14-20-25)35-21-26-27-28(38-30(4,5)37-27)31(32,36-26)22-39(33,34)23-15-9-6-10-16-23/h6-20,26-28,32H,21-22H2,1-5H3/t26-,27-,28-,31+/m1/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?

(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol has a molecular weight of 582.79 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 11146295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).