O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate

C34H35O6PS2 — CID 70687984

About O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate

O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate (PubChem CID 70687984) has the molecular formula C34H35O6PS2 and a molecular weight of 634.76 g/mol. Its IUPAC name is O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate
• PubChem CID: 70687984
• Molecular Formula: C34H35O6PS2
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.16
• IUPAC Name: O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate
• SMILES: CSC(=S)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
• InChI: InChI=1S/C34H35O6PS2/c1-43-34(42)39-33-32(38-24-28-18-10-4-11-19-28)31(37-23-27-16-8-3-9-17-27)30(25-36-22-26-14-6-2-7-15-26)40-41(33,35)29-20-12-5-13-21-29/h2-21,30-33H,22-25H2,1H3/t30-,31-,32+,33-,41+/m1/s1
• InChIKey: TXEXVRYZPABFEH-XJBRRWOYSA-N
• XLogP: 7.37
• TPSA: 63.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate?

The IUPAC name of O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate (CID 70687984) is O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate?

The canonical SMILES for O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate is CSC(=S)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1.

What is the InChIKey of O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate?

The InChIKey is TXEXVRYZPABFEH-XJBRRWOYSA-N. The full InChI is InChI=1S/C34H35O6PS2/c1-43-34(42)39-33-32(38-24-28-18-10-4-11-19-28)31(37-23-27-16-8-3-9-17-27)30(25-36-22-26-14-6-2-7-15-26)40-41(33,35)29-20-12-5-13-21-29/h2-21,30-33H,22-25H2,1H3/t30-,31-,32+,33-,41+/m1/s1.

What are the key properties of O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate?

O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate has a molecular weight of 634.76 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 70687984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).