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

C33H35O6P — CID 70690006

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

(2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol (PubChem CID 70690006) has the molecular formula C33H35O6P and a molecular weight of 558.61 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
• PubChem CID: 70690006
• Molecular Formula: C33H35O6P
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.22
• IUPAC Name: (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
• SMILES: Cc1cccc([P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)c1
• InChI: InChI=1S/C33H35O6P/c1-25-12-11-19-29(20-25)40(35)33(34)32(38-23-28-17-9-4-10-18-28)31(37-22-27-15-7-3-8-16-27)30(39-40)24-36-21-26-13-5-2-6-14-26/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33+,40+/m1/s1
• InChIKey: GCEPZBATEXBZSU-JRHRXQGKSA-N
• XLogP: 6.00
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol (CID 70690006) is (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol.

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

The canonical SMILES for (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol is Cc1cccc([P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)c1.

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

The InChIKey is GCEPZBATEXBZSU-JRHRXQGKSA-N. The full InChI is InChI=1S/C33H35O6P/c1-25-12-11-19-29(20-25)40(35)33(34)32(38-23-28-17-9-4-10-18-28)31(37-22-27-15-7-3-8-16-27)30(39-40)24-36-21-26-13-5-2-6-14-26/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33+,40+/m1/s1.

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

(2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol has a molecular weight of 558.61 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol is sourced from PubChem (CID 70690006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).