(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane

C32H38O5S — CID 101181332

About (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane

(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane (PubChem CID 101181332) has the molecular formula C32H38O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
• PubChem CID: 101181332
• Molecular Formula: C32H38O5S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.24
• IUPAC Name: (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
• SMILES: C=CCOC[C@H]1O[C@H](SCC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C32H38O5S/c1-3-20-33-24-28-29(34-21-25-14-8-5-9-15-25)30(35-22-26-16-10-6-11-17-26)31(32(37-28)38-4-2)36-23-27-18-12-7-13-19-27/h3,5-19,28-32H,1,4,20-24H2,2H3/t28-,29+,30+,31-,32-/m1/s1
• InChIKey: WGMWXFWNCYCODM-UNKWROQRSA-N
• XLogP: 6.42
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane?

The IUPAC name of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane (CID 101181332) is (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane is C=CCOC[C@H]1O[C@H](SCC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane?

The InChIKey is WGMWXFWNCYCODM-UNKWROQRSA-N. The full InChI is InChI=1S/C32H38O5S/c1-3-20-33-24-28-29(34-21-25-14-8-5-9-15-25)30(35-22-26-16-10-6-11-17-26)31(32(37-28)38-4-2)36-23-27-18-12-7-13-19-27/h3,5-19,28-32H,1,4,20-24H2,2H3/t28-,29+,30+,31-,32-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane?

(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane has a molecular weight of 534.72 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane is sourced from PubChem (CID 101181332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).