[(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

C32H56O8S — CID 10995602

About [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10995602) has the molecular formula C32H56O8S and a molecular weight of 600.86 g/mol. Its IUPAC name is [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 10995602
• Molecular Formula: C32H56O8S
• Molecular Weight: 600.86 g/mol
• Exact Mass: 600.37
• IUPAC Name: [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CC[C@@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H56O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)28(34)20-21-29(35)30(36)22-23-31-32(40-31)24-39-41(37,38)26-18-16-25(2)17-19-26/h16-19,27-36H,3-15,20-24H2,1-2H3/t27-,28-,29-,30-,31+,32+/m1/s1
• InChIKey: DZICCOJTHVKVLS-GJLCVQKQSA-N
• XLogP: 5.56
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 10995602) is [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CC[C@@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is DZICCOJTHVKVLS-GJLCVQKQSA-N. The full InChI is InChI=1S/C32H56O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)28(34)20-21-29(35)30(36)22-23-31-32(40-31)24-39-41(37,38)26-18-16-25(2)17-19-26/h16-19,27-36H,3-15,20-24H2,1-2H3/t27-,28-,29-,30-,31+,32+/m1/s1.

What are the key properties of [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?

[(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 600.86 g/mol, XLogP of 5.56, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10995602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).