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

C29H42O7SSi — CID 11114443

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

methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 11114443) has the molecular formula C29H42O7SSi and a molecular weight of 562.80 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
• PubChem CID: 11114443
• Molecular Formula: C29H42O7SSi
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.24
• IUPAC Name: methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
• SMILES: COC(=O)CC(C[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H42O7SSi/c1-28(2,3)38(7,8)36-26(21-15-11-9-12-16-21)27-24(34-29(4,5)35-27)19-23(20-25(30)33-6)37(31,32)22-17-13-10-14-18-22/h9-18,23-24,26-27H,19-20H2,1-8H3/t23?,24-,26-,27+/m1/s1
• InChIKey: NVBJZDUGKCTDCQ-MQJWLCRGSA-N
• XLogP: 6.07
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	6.07
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 methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The IUPAC name of methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 11114443) is methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

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

The canonical SMILES for methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is COC(=O)CC(C[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1.

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

The InChIKey is NVBJZDUGKCTDCQ-MQJWLCRGSA-N. The full InChI is InChI=1S/C29H42O7SSi/c1-28(2,3)38(7,8)36-26(21-15-11-9-12-16-21)27-24(34-29(4,5)35-27)19-23(20-25(30)33-6)37(31,32)22-17-13-10-14-18-22/h9-18,23-24,26-27H,19-20H2,1-8H3/t23?,24-,26-,27+/m1/s1.

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

methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 562.80 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 11114443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).