[(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate

C29H30O10S — CID 134883143

About [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate

[(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate (PubChem CID 134883143) has the molecular formula C29H30O10S and a molecular weight of 570.62 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate
• PubChem CID: 134883143
• Molecular Formula: C29H30O10S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.16
• IUPAC Name: [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate
• SMILES: COC(OC)[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H30O10S/c1-19-14-16-22(17-15-19)40(32,33)39-25-24(38-28(31)21-12-8-5-9-13-21)23(37-26(25)29(34-2)35-3)18-36-27(30)20-10-6-4-7-11-20/h4-17,23-26,29H,18H2,1-3H3/t23-,24+,25-,26+/m0/s1
• InChIKey: RPAAZNBNBZAKOJ-ROXDYWFKSA-N
• XLogP: 3.54
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate (CID 134883143) is [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate is COC(OC)[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate?

The InChIKey is RPAAZNBNBZAKOJ-ROXDYWFKSA-N. The full InChI is InChI=1S/C29H30O10S/c1-19-14-16-22(17-15-19)40(32,33)39-25-24(38-28(31)21-12-8-5-9-13-21)23(37-26(25)29(34-2)35-3)18-36-27(30)20-10-6-4-7-11-20/h4-17,23-26,29H,18H2,1-3H3/t23-,24+,25-,26+/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate?

[(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 570.62 g/mol, XLogP of 3.54, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134883143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).