2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine

C25H28NO4P — CID 155887969

IUPAC2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
SMILESCOc1cccc([C@@H]2Oc3cccc(-c4c(OC)cccc4OC)c3[P@]2C(C)(C)C)n1
InChIInChI=1S/C25H28NO4P/c1-25(2,3)31-23-16(22-18(27-4)12-9-13-19(22)28-5)10-7-14-20(23)30-24(31)17-11-8-15-21(26-17)29-6/h7-15,24H,1-6H3/t24-,31+/m1/s1
InChIKeyOMRMWFIEDFJLAJ-XJFCNFDWSA-N
MW437.48 g/mol
LogP5.77
Rot. Bonds5

About 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine

2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine (PubChem CID 155887969) has the molecular formula C25H28NO4P and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
PubChem CID155887969
Molecular FormulaC25H28NO4P
Molecular Weight437.48 g/mol
Exact Mass437.18
IUPAC Name2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
SMILESCOc1cccc([C@@H]2Oc3cccc(-c4c(OC)cccc4OC)c3[P@]2C(C)(C)C)n1
InChIInChI=1S/C25H28NO4P/c1-25(2,3)31-23-16(22-18(27-4)12-9-13-19(22)28-5)10-7-14-20(23)30-24(31)17-11-8-15-21(26-17)29-6/h7-15,24H,1-6H3/t24-,31+/m1/s1
InChIKeyOMRMWFIEDFJLAJ-XJFCNFDWSA-N
XLogP5.77
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
The IUPAC name of 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine (CID 155887969) is 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine.
What is the SMILES notation for 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
The canonical SMILES for 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine is COc1cccc([C@@H]2Oc3cccc(-c4c(OC)cccc4OC)c3[P@]2C(C)(C)C)n1.
What is the InChIKey of 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
The InChIKey is OMRMWFIEDFJLAJ-XJFCNFDWSA-N. The full InChI is InChI=1S/C25H28NO4P/c1-25(2,3)31-23-16(22-18(27-4)12-9-13-19(22)28-5)10-7-14-20(23)30-24(31)17-11-8-15-21(26-17)29-6/h7-15,24H,1-6H3/t24-,31+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine has a molecular weight of 437.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine is sourced from PubChem (CID 155887969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).