[(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C46H54O9S — CID 11814727

About [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 11814727) has the molecular formula C46H54O9S and a molecular weight of 783.00 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 11814727
• Molecular Formula: C46H54O9S
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.35
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](S(=O)c2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C46H54O9S/c1-43(2,3)40(47)53-36-35(30-51-46(31-22-14-10-15-23-31,32-24-16-11-17-25-32)33-26-18-12-19-27-33)52-39(56(50)34-28-20-13-21-29-34)38(55-42(49)45(7,8)9)37(36)54-41(48)44(4,5)6/h10-29,35-39H,30H2,1-9H3/t35-,36-,37+,38-,39+,56?/m1/s1
• InChIKey: ZWMHKTGAPUASEU-ALOMDHNASA-N
• XLogP: 8.40
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.00
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 11814727) is [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](S(=O)c2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is ZWMHKTGAPUASEU-ALOMDHNASA-N. The full InChI is InChI=1S/C46H54O9S/c1-43(2,3)40(47)53-36-35(30-51-46(31-22-14-10-15-23-31,32-24-16-11-17-25-32)33-26-18-12-19-27-33)52-39(56(50)34-28-20-13-21-29-34)38(55-42(49)45(7,8)9)37(36)54-41(48)44(4,5)6/h10-29,35-39H,30H2,1-9H3/t35-,36-,37+,38-,39+,56?/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 783.00 g/mol, XLogP of 8.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11814727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).