(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

C38H44O6P2 — CID 138319716

IUPAC(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
SMILESCOc1cccc(OC)c1-c1cccc2c1[P@@](C(C)(C)C)[C@H]([C@@H]1Oc3cccc(-c4c(OC)cccc4OC)c3[P@@]1C(C)(C)C)O2
InChIInChI=1S/C38H44O6P2/c1-37(2,3)45-33-23(31-25(39-7)17-13-18-26(31)40-8)15-11-21-29(33)43-35(45)36-44-30-22-12-16-24(34(30)46(36)38(4,5)6)32-27(41-9)19-14-20-28(32)42-10/h11-22,35-36H,1-10H3/t35-,36-,45-,46-/m1/s1
InChIKeyOXORIUANWLCHSQ-MNZXOXKBSA-N
MW658.71 g/mol
LogP9.00
Rot. Bonds7

About (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

(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 (PubChem CID 138319716) has the molecular formula C38H44O6P2 and a molecular weight of 658.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138319716
Molecular FormulaC38H44O6P2
Molecular Weight658.71 g/mol
Exact Mass658.26
IUPAC Name(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
SMILESCOc1cccc(OC)c1-c1cccc2c1[P@@](C(C)(C)C)[C@H]([C@@H]1Oc3cccc(-c4c(OC)cccc4OC)c3[P@@]1C(C)(C)C)O2
InChIInChI=1S/C38H44O6P2/c1-37(2,3)45-33-23(31-25(39-7)17-13-18-26(31)40-8)15-11-21-29(33)43-35(45)36-44-30-22-12-16-24(34(30)46(36)38(4,5)6)32-27(41-9)19-14-20-28(32)42-10/h11-22,35-36H,1-10H3/t35-,36-,45-,46-/m1/s1
InChIKeyOXORIUANWLCHSQ-MNZXOXKBSA-N
XLogP9.00
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
(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,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
(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole
CID 172907514
(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
(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran
CID 138643559

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(OC)c1-c1cccc2c1[P@@](C(C)(C)C)[C@H]([C@@H]1Oc3cccc(-c4c(OC)cccc4OC)c3[P@@]1C(C)(C)C)O2.
What is the InChIKey of (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?
The InChIKey is OXORIUANWLCHSQ-MNZXOXKBSA-N. The full InChI is InChI=1S/C38H44O6P2/c1-37(2,3)45-33-23(31-25(39-7)17-13-18-26(31)40-8)15-11-21-29(33)43-35(45)36-44-30-22-12-16-24(34(30)46(36)38(4,5)6)32-27(41-9)19-14-20-28(32)42-10/h11-22,35-36H,1-10H3/t35-,36-,45-,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.71 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).