(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate

C36H37ClO7S — CID 11308252

About (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate

(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate (PubChem CID 11308252) has the molecular formula C36H37ClO7S and a molecular weight of 649.21 g/mol. Its IUPAC name is (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate.

Molecular Properties

• Compound Name: (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate
• PubChem CID: 11308252
• Molecular Formula: C36H37ClO7S
• Molecular Weight: 649.21 g/mol
• Exact Mass: 648.19
• IUPAC Name: (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate
• SMILES: CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C36H37ClO7S/c1-2-45-35-34(44-36(38)42-30-20-18-29(37)19-21-30)33(41-24-28-16-10-5-11-17-28)32(40-23-27-14-8-4-9-15-27)31(43-35)25-39-22-26-12-6-3-7-13-26/h3-21,31-35H,2,22-25H2,1H3/t31-,32-,33+,34-,35+/m1/s1
• InChIKey: LFZNBADXTILDFB-KJQSSVQNSA-N
• XLogP: 8.09
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.21
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate?

The IUPAC name of (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate (CID 11308252) is (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate.

What is the SMILES notation for (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate?

The canonical SMILES for (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)Oc1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate?

The InChIKey is LFZNBADXTILDFB-KJQSSVQNSA-N. The full InChI is InChI=1S/C36H37ClO7S/c1-2-45-35-34(44-36(38)42-30-20-18-29(37)19-21-30)33(41-24-28-16-10-5-11-17-28)32(40-23-27-14-8-4-9-15-27)31(43-35)25-39-22-26-12-6-3-7-13-26/h3-21,31-35H,2,22-25H2,1H3/t31-,32-,33+,34-,35+/m1/s1.

What are the key properties of (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate?

(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate has a molecular weight of 649.21 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate is sourced from PubChem (CID 11308252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).