[(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C41H50O7S — CID 46211763

About [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 46211763) has the molecular formula C41H50O7S and a molecular weight of 686.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• PubChem CID: 46211763
• Molecular Formula: C41H50O7S
• Molecular Weight: 686.91 g/mol
• Exact Mass: 686.33
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• SMILES: CCCCCCCCOc1ccc(S(=O)[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C41H50O7S/c1-2-3-4-5-6-16-27-44-35-23-25-36(26-24-35)49(43)41-40(47-31-34-21-14-9-15-22-34)39(46-30-33-19-12-8-13-20-33)38(37(28-42)48-41)45-29-32-17-10-7-11-18-32/h7-15,17-26,37-42H,2-6,16,27-31H2,1H3/t37-,38-,39+,40-,41+,49?/m1/s1
• InChIKey: HTJVOUAPEVCNLU-UTNZUPSMSA-N
• XLogP: 8.01
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.91
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 46211763) is [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCCCCCCCOc1ccc(S(=O)[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The InChIKey is HTJVOUAPEVCNLU-UTNZUPSMSA-N. The full InChI is InChI=1S/C41H50O7S/c1-2-3-4-5-6-16-27-44-35-23-25-36(26-24-35)49(43)41-40(47-31-34-21-14-9-15-22-34)39(46-30-33-19-12-8-13-20-33)38(37(28-42)48-41)45-29-32-17-10-7-11-18-32/h7-15,17-26,37-42H,2-6,16,27-31H2,1H3/t37-,38-,39+,40-,41+,49?/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

[(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 686.91 g/mol, XLogP of 8.01, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-(4-octoxyphenyl)sulfinyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 46211763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).