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

C34H38N2O4P2 — CID 158236643

IUPAC2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
SMILESCOc1cccc([C@@H]2Oc3cccc(-c4cccc5c4[P@](C(C)(C)C)[C@H](c4cccc(OC)n4)O5)c3[P@]2C(C)(C)C)n1
InChIInChI=1S/C34H38N2O4P2/c1-33(2,3)41-29-21(13-9-17-25(29)39-31(41)23-15-11-19-27(35-23)37-7)22-14-10-18-26-30(22)42(34(4,5)6)32(40-26)24-16-12-20-28(36-24)38-8/h9-20,31-32H,1-8H3/t31-,32-,41+,42+/m1/s1
InChIKeyFOQLEPJSFGQKJH-BAGFJTQTSA-N
MW600.64 g/mol
LogP8.15
Rot. Bonds5

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

2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine (PubChem CID 158236643) has the molecular formula C34H38N2O4P2 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
PubChem CID158236643
Molecular FormulaC34H38N2O4P2
Molecular Weight600.64 g/mol
Exact Mass600.23
IUPAC Name2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
SMILESCOc1cccc([C@@H]2Oc3cccc(-c4cccc5c4[P@](C(C)(C)C)[C@H](c4cccc(OC)n4)O5)c3[P@]2C(C)(C)C)n1
InChIInChI=1S/C34H38N2O4P2/c1-33(2,3)41-29-21(13-9-17-25(29)39-31(41)23-15-11-19-27(35-23)37-7)22-14-10-18-26-30(22)42(34(4,5)6)32(40-26)24-16-12-20-28(36-24)38-8/h9-20,31-32H,1-8H3/t31-,32-,41+,42+/m1/s1
InChIKeyFOQLEPJSFGQKJH-BAGFJTQTSA-N
XLogP8.15
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
CID 155887969
(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
(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
(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 155888720
(2R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 163353664
(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol
CID 146033536
(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole
CID 177440894
(2R,3R)-3-tert-butyl-2-ditert-butylphosphoryl-4-[(2-methylpropan-2-yl)oxy]-2H-1,3-benzoxaphosphole
CID 164887343
1-[ethyl-(6-methoxy-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79390079
(4S)-2-[2-(3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl)propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 134563036
(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole
CID 156596992

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
The IUPAC name of 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine (CID 158236643) is 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine.
What is the SMILES notation for 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
The canonical SMILES for 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine is COc1cccc([C@@H]2Oc3cccc(-c4cccc5c4[P@](C(C)(C)C)[C@H](c4cccc(OC)n4)O5)c3[P@]2C(C)(C)C)n1.
What is the InChIKey of 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
The InChIKey is FOQLEPJSFGQKJH-BAGFJTQTSA-N. The full InChI is InChI=1S/C34H38N2O4P2/c1-33(2,3)41-29-21(13-9-17-25(29)39-31(41)23-15-11-19-27(35-23)37-7)22-14-10-18-26-30(22)42(34(4,5)6)32(40-26)24-16-12-20-28(36-24)38-8/h9-20,31-32H,1-8H3/t31-,32-,41+,42+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine?
2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine has a molecular weight of 600.64 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine is sourced from PubChem (CID 158236643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).