(4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol

C30H31O6PS — CID 25154959

About (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol

(4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol (PubChem CID 25154959) has the molecular formula C30H31O6PS and a molecular weight of 550.61 g/mol. Its IUPAC name is (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol.

Molecular Properties

• Compound Name: (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol
• PubChem CID: 25154959
• Molecular Formula: C30H31O6PS
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol
• SMILES: O=P1(c2cccs2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O
• InChI: InChI=1S/C30H31O6PS/c31-30-29(35-21-25-15-8-3-9-16-25)28(34-20-24-13-6-2-7-14-24)26(22-33-19-23-11-4-1-5-12-23)36-37(30,32)27-17-10-18-38-27/h1-18,26,28-31H,19-22H2/t26-,28-,29+,30?,37?/m1/s1
• InChIKey: IGFXXBSRPRQJSY-SDWLLUMZSA-N
• XLogP: 5.76
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol?

The IUPAC name of (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol (CID 25154959) is (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol.

What is the SMILES notation for (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol?

The canonical SMILES for (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol is O=P1(c2cccs2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O.

What is the InChIKey of (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol?

The InChIKey is IGFXXBSRPRQJSY-SDWLLUMZSA-N. The full InChI is InChI=1S/C30H31O6PS/c31-30-29(35-21-25-15-8-3-9-16-25)28(34-20-24-13-6-2-7-14-24)26(22-33-19-23-11-4-1-5-12-23)36-37(30,32)27-17-10-18-38-27/h1-18,26,28-31H,19-22H2/t26-,28-,29+,30?,37?/m1/s1.

What are the key properties of (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol?

(4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol has a molecular weight of 550.61 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol is sourced from PubChem (CID 25154959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).