[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate

C33H34O8S — CID 165342375

About [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate

[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 165342375) has the molecular formula C33H34O8S and a molecular weight of 590.69 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
• PubChem CID: 165342375
• Molecular Formula: C33H34O8S
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.20
• IUPAC Name: [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
• SMILES: CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1O
• InChI: InChI=1S/C33H34O8S/c1-23-18-20-27(21-19-23)42(36,37)41-31-29(34)28(40-32(38-2)30(31)35)22-39-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-32,34-35H,22H2,1-2H3/t28-,29-,30+,31+,32+/m1/s1
• InChIKey: CSELGYQTYCFIRS-KQLGDFJMSA-N
• XLogP: 4.17
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate (CID 165342375) is [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate?

The InChIKey is CSELGYQTYCFIRS-KQLGDFJMSA-N. The full InChI is InChI=1S/C33H34O8S/c1-23-18-20-27(21-19-23)42(36,37)41-31-29(34)28(40-32(38-2)30(31)35)22-39-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-32,34-35H,22H2,1-2H3/t28-,29-,30+,31+,32+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate?

[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 590.69 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 165342375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).