(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole

C23H31O4P — CID 134562972

IUPAC(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
SMILESCOc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@@H](C(C)(C)OC)O2
InChIInChI=1S/C23H31O4P/c1-22(2,3)28-20-15(19-16(24-6)12-10-13-17(19)25-7)11-9-14-18(20)27-21(28)23(4,5)26-8/h9-14,21H,1-8H3/t21-,28?/m0/s1
InChIKeyAPINUOMEGRQMFN-QDLLFRBVSA-N
MW402.47 g/mol
LogP5.42
Rot. Bonds5

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

(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole (PubChem CID 134562972) has the molecular formula C23H31O4P and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
PubChem CID134562972
Molecular FormulaC23H31O4P
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
SMILESCOc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@@H](C(C)(C)OC)O2
InChIInChI=1S/C23H31O4P/c1-22(2,3)28-20-15(19-16(24-6)12-10-13-17(19)25-7)11-9-14-18(20)27-21(28)23(4,5)26-8/h9-14,21H,1-8H3/t21-,28?/m0/s1
InChIKeyAPINUOMEGRQMFN-QDLLFRBVSA-N
XLogP5.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 138319716
(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 156596985
(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 155887923
(2R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 163353664
2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
CID 155887969
(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole
CID 177440894
(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 155888720
(2R)-3-tert-butyl-2-[(2R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]-4-methoxy-2H-1,3-benzoxaphosphole
CID 134949456
3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide
CID 134563023
(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
(2S,3R)-3-tert-butyl-4-[(2S,3R)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 158236642
(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
CID 172908347

Frequently Asked Questions

What is the IUPAC name of (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole?
The IUPAC name of (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole (CID 134562972) is (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole is COc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@@H](C(C)(C)OC)O2.
What is the InChIKey of (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole?
The InChIKey is APINUOMEGRQMFN-QDLLFRBVSA-N. The full InChI is InChI=1S/C23H31O4P/c1-22(2,3)28-20-15(19-16(24-6)12-10-13-17(19)25-7)11-9-14-18(20)27-21(28)23(4,5)26-8/h9-14,21H,1-8H3/t21-,28?/m0/s1.
What are the key properties of (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole?
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole has a molecular weight of 402.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 134562972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).