dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate

C45H46O10S — CID 44543343

About dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate

dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate (PubChem CID 44543343) has the molecular formula C45H46O10S and a molecular weight of 778.92 g/mol. Its IUPAC name is dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate
• PubChem CID: 44543343
• Molecular Formula: C45H46O10S
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.28
• IUPAC Name: dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OC)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C45H46O10S/c1-31-25-27-36(28-26-31)56(48,49)41-37(30-54-45(33-19-11-6-12-20-33,34-21-13-7-14-22-34)35-23-15-8-16-24-35)55-44(52-4)40(53-29-32-17-9-5-10-18-32)38(41)39(42(46)50-2)43(47)51-3/h5-28,37-41,44H,29-30H2,1-4H3/t37-,38-,40-,41-,44+/m1/s1
• InChIKey: CPPXEUXMKUDHJU-XDSIAZFUSA-N
• XLogP: 6.68
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate?

The IUPAC name of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate (CID 44543343) is dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate?

The canonical SMILES for dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OC)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate?

The InChIKey is CPPXEUXMKUDHJU-XDSIAZFUSA-N. The full InChI is InChI=1S/C45H46O10S/c1-31-25-27-36(28-26-31)56(48,49)41-37(30-54-45(33-19-11-6-12-20-33,34-21-13-7-14-22-34)35-23-15-8-16-24-35)55-44(52-4)40(53-29-32-17-9-5-10-18-32)38(41)39(42(46)50-2)43(47)51-3/h5-28,37-41,44H,29-30H2,1-4H3/t37-,38-,40-,41-,44+/m1/s1.

What are the key properties of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate?

dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate has a molecular weight of 778.92 g/mol, XLogP of 6.68, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate is sourced from PubChem (CID 44543343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).