(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole

C24H32O2P2 — CID 172908380

About (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole

(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole (PubChem CID 172908380) has the molecular formula C24H32O2P2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole.

Molecular Properties

• Compound Name: (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole
• PubChem CID: 172908380
• Molecular Formula: C24H32O2P2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.19
• IUPAC Name: (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole
• SMILES: C[C@@H]1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)[C@H](C)O4)c2[P@@]1C(C)(C)C
• InChI: InChI=1S/C24H32O2P2/c1-15-25-19-13-9-11-17(21(19)27(15)23(3,4)5)18-12-10-14-20-22(18)28(16(2)26-20)24(6,7)8/h9-16H,1-8H3/t15-,16-,27-,28+/m1/s1
• InChIKey: GDRJABGDYUOXJB-GBOIKXPFSA-N
• XLogP: 6.64
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole?

The IUPAC name of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole (CID 172908380) is (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole.

What is the SMILES notation for (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole?

The canonical SMILES for (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole is C[C@@H]1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)[C@H](C)O4)c2[P@@]1C(C)(C)C.

What is the InChIKey of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole?

The InChIKey is GDRJABGDYUOXJB-GBOIKXPFSA-N. The full InChI is InChI=1S/C24H32O2P2/c1-15-25-19-13-9-11-17(21(19)27(15)23(3,4)5)18-12-10-14-20-22(18)28(16(2)26-20)24(6,7)8/h9-16H,1-8H3/t15-,16-,27-,28+/m1/s1.

What are the key properties of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole?

(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole has a molecular weight of 414.47 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 172908380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).