(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole

C26H29O3P — CID 155887923

About (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole

(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole (PubChem CID 155887923) has the molecular formula C26H29O3P and a molecular weight of 420.49 g/mol. Its IUPAC name is (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole.

Molecular Properties

• Compound Name: (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
• PubChem CID: 155887923
• Molecular Formula: C26H29O3P
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.19
• IUPAC Name: (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
• SMILES: COc1cccc(OC)c1-c1cccc2c1[P@@](C(C)(C)C)C(Cc1ccccc1)O2
• InChI: InChI=1S/C26H29O3P/c1-26(2,3)30-23(17-18-11-7-6-8-12-18)29-22-16-9-13-19(25(22)30)24-20(27-4)14-10-15-21(24)28-5/h6-16,23H,17H2,1-5H3/t23?,30-/m0/s1
• InChIKey: RVXDJSOXKFKIKD-POYPGSECSA-N
• XLogP: 6.24
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole (CID 155887923) is (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole.

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

The canonical SMILES for (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole is COc1cccc(OC)c1-c1cccc2c1[P@@](C(C)(C)C)C(Cc1ccccc1)O2.

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

The InChIKey is RVXDJSOXKFKIKD-POYPGSECSA-N. The full InChI is InChI=1S/C26H29O3P/c1-26(2,3)30-23(17-18-11-7-6-8-12-18)29-22-16-9-13-19(25(22)30)24-20(27-4)14-10-15-21(24)28-5/h6-16,23H,17H2,1-5H3/t23?,30-/m0/s1.

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

(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole has a molecular weight of 420.49 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 155887923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).