(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole

C23H40O3P2 — CID 164887343

IUPAC(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)Oc1cccc2c1[P@@](C(C)(C)C)[C@H](P(=O)(C(C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C23H40O3P2/c1-20(2,3)26-17-15-13-14-16-18(17)27(21(4,5)6)19(25-16)28(24,22(7,8)9)23(10,11)12/h13-15,19H,1-12H3/t19-,27-/m1/s1
InChIKeyYTSVKNHPNYLCOD-XHCCPWGMSA-N
MW426.52 g/mol
LogP7.41
Rot. Bonds2

About (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole

(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole (PubChem CID 164887343) has the molecular formula C23H40O3P2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole
PubChem CID164887343
Molecular FormulaC23H40O3P2
Molecular Weight426.52 g/mol
Exact Mass426.25
IUPAC Name(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)Oc1cccc2c1[P@@](C(C)(C)C)[C@H](P(=O)(C(C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C23H40O3P2/c1-20(2,3)26-17-15-13-14-16-18(17)27(21(4,5)6)19(25-16)28(24,22(7,8)9)23(10,11)12/h13-15,19H,1-12H3/t19-,27-/m1/s1
InChIKeyYTSVKNHPNYLCOD-XHCCPWGMSA-N
XLogP7.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole?
The IUPAC name of (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole (CID 164887343) is (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole is CC(C)(C)Oc1cccc2c1[P@@](C(C)(C)C)[C@H](P(=O)(C(C)(C)C)C(C)(C)C)O2.
What is the InChIKey of (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole?
The InChIKey is YTSVKNHPNYLCOD-XHCCPWGMSA-N. The full InChI is InChI=1S/C23H40O3P2/c1-20(2,3)26-17-15-13-14-16-18(17)27(21(4,5)6)19(25-16)28(24,22(7,8)9)23(10,11)12/h13-15,19H,1-12H3/t19-,27-/m1/s1.
What are the key properties of (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole?
(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole has a molecular weight of 426.52 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 164887343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).