(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole

C27H40O4P2 — CID 156596985

About (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole

(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole (PubChem CID 156596985) has the molecular formula C27H40O4P2 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole.

Molecular Properties

• Compound Name: (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
• PubChem CID: 156596985
• Molecular Formula: C27H40O4P2
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.24
• IUPAC Name: (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
• SMILES: COc1cccc(OC)c1-c1cccc2c1[P@](C(C)(C)C)[C@@H](P(=O)(C(C)(C)C)C(C)(C)C)O2
• InChI: InChI=1S/C27H40O4P2/c1-25(2,3)32-23-18(22-19(29-10)15-13-16-20(22)30-11)14-12-17-21(23)31-24(32)33(28,26(4,5)6)27(7,8)9/h12-17,24H,1-11H3/t24-,32-/m0/s1
• InChIKey: FOFSIWINXJCDGO-BNHRFMORSA-N
• XLogP: 7.91
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole?

The IUPAC name of (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole (CID 156596985) is (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole.

What is the SMILES notation for (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole?

The canonical SMILES for (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole is COc1cccc(OC)c1-c1cccc2c1[P@](C(C)(C)C)[C@@H](P(=O)(C(C)(C)C)C(C)(C)C)O2.

What is the InChIKey of (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole?

The InChIKey is FOFSIWINXJCDGO-BNHRFMORSA-N. The full InChI is InChI=1S/C27H40O4P2/c1-25(2,3)32-23-18(22-19(29-10)15-13-16-20(22)30-11)14-12-17-21(23)31-24(32)33(28,26(4,5)6)27(7,8)9/h12-17,24H,1-11H3/t24-,32-/m0/s1.

What are the key properties of (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole?

(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole has a molecular weight of 490.56 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 156596985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).