(5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one

C28H38O7SSi — CID 10886104

About (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one

(5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one (PubChem CID 10886104) has the molecular formula C28H38O7SSi and a molecular weight of 546.76 g/mol. Its IUPAC name is (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one.

Molecular Properties

• Compound Name: (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
• PubChem CID: 10886104
• Molecular Formula: C28H38O7SSi
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.21
• IUPAC Name: (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
• SMILES: CC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]([C@H]2OC(=O)CC2S(=O)(=O)c2ccccc2)O1
• InChI: InChI=1S/C28H38O7SSi/c1-27(2,3)37(6,7)35-23(19-14-10-8-11-15-19)25-26(34-28(4,5)33-25)24-21(18-22(29)32-24)36(30,31)20-16-12-9-13-17-20/h8-17,21,23-26H,18H2,1-7H3/t21?,23-,24+,25-,26-/m1/s1
• InChIKey: SKRSWRJNGJINSP-UGLONUFJSA-N
• XLogP: 5.43
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
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 (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?

The IUPAC name of (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one (CID 10886104) is (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one.

What is the SMILES notation for (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?

The canonical SMILES for (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one is CC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]([C@H]2OC(=O)CC2S(=O)(=O)c2ccccc2)O1.

What is the InChIKey of (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?

The InChIKey is SKRSWRJNGJINSP-UGLONUFJSA-N. The full InChI is InChI=1S/C28H38O7SSi/c1-27(2,3)37(6,7)35-23(19-14-10-8-11-15-19)25-26(34-28(4,5)33-25)24-21(18-22(29)32-24)36(30,31)20-16-12-9-13-17-20/h8-17,21,23-26H,18H2,1-7H3/t21?,23-,24+,25-,26-/m1/s1.

What are the key properties of (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?

(5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one has a molecular weight of 546.76 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one is sourced from PubChem (CID 10886104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).