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

C28H40O2P2 — CID 155887989

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

(3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole (PubChem CID 155887989) has the molecular formula C28H40O2P2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole.

Molecular Properties

• Compound Name: (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
• PubChem CID: 155887989
• Molecular Formula: C28H40O2P2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.25
• IUPAC Name: (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
• SMILES: CC(C)C1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)C(C(C)C)O4)c2[P@]1C(C)(C)C
• InChI: InChI=1S/C28H40O2P2/c1-17(2)25-29-21-15-11-13-19(23(21)31(25)27(5,6)7)20-14-12-16-22-24(20)32(28(8,9)10)26(30-22)18(3)4/h11-18,25-26H,1-10H3/t25?,26?,31-,32-/m0/s1
• InChIKey: IVUFJBFLMHJRJL-RTAVQELLSA-N
• XLogP: 7.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	7.91
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 (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole?

The IUPAC name of (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole (CID 155887989) is (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole.

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

The canonical SMILES for (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole is CC(C)C1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)C(C(C)C)O4)c2[P@]1C(C)(C)C.

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

The InChIKey is IVUFJBFLMHJRJL-RTAVQELLSA-N. The full InChI is InChI=1S/C28H40O2P2/c1-17(2)25-29-21-15-11-13-19(23(21)31(25)27(5,6)7)20-14-12-16-22-24(20)32(28(8,9)10)26(30-22)18(3)4/h11-18,25-26H,1-10H3/t25?,26?,31-,32-/m0/s1.

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

(3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole has a molecular weight of 470.57 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 155887989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).