(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide

C36H41O8P — CID 134562976

IUPAC(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide
SMILESCOc1cc(OC)cc(-c2cc(-c3cc(OC)cc(OC)c3)c(OC)c(-c3cccc4c3P(=O)(C(C)(C)C)[C@@H](C)O4)c2OC)c1
InChIInChI=1S/C36H41O8P/c1-21-44-31-13-11-12-28(35(31)45(21,37)36(2,3)4)32-33(42-9)29(22-14-24(38-5)18-25(15-22)39-6)20-30(34(32)43-10)23-16-26(40-7)19-27(17-23)41-8/h11-21H,1-10H3/t21-,45?/m0/s1
InChIKeyDVLQQJUOXTUTDD-OVCYWMGQSA-N
MW632.69 g/mol
LogP8.26
Rot. Bonds9

About (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide

(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide (PubChem CID 134562976) has the molecular formula C36H41O8P and a molecular weight of 632.69 g/mol. Its IUPAC name is (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide.

Molecular Properties

Compound Name(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide
PubChem CID134562976
Molecular FormulaC36H41O8P
Molecular Weight632.69 g/mol
Exact Mass632.25
IUPAC Name(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide
SMILESCOc1cc(OC)cc(-c2cc(-c3cc(OC)cc(OC)c3)c(OC)c(-c3cccc4c3P(=O)(C(C)(C)C)[C@@H](C)O4)c2OC)c1
InChIInChI=1S/C36H41O8P/c1-21-44-31-13-11-12-28(35(31)45(21,37)36(2,3)4)32-33(42-9)29(22-14-24(38-5)18-25(15-22)39-6)20-30(34(32)43-10)23-16-26(40-7)19-27(17-23)41-8/h11-21H,1-10H3/t21-,45?/m0/s1
InChIKeyDVLQQJUOXTUTDD-OVCYWMGQSA-N
XLogP8.26
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide?
The IUPAC name of (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide (CID 134562976) is (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide.
What is the SMILES notation for (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide?
The canonical SMILES for (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide is COc1cc(OC)cc(-c2cc(-c3cc(OC)cc(OC)c3)c(OC)c(-c3cccc4c3P(=O)(C(C)(C)C)[C@@H](C)O4)c2OC)c1.
What is the InChIKey of (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide?
The InChIKey is DVLQQJUOXTUTDD-OVCYWMGQSA-N. The full InChI is InChI=1S/C36H41O8P/c1-21-44-31-13-11-12-28(35(31)45(21,37)36(2,3)4)32-33(42-9)29(22-14-24(38-5)18-25(15-22)39-6)20-30(34(32)43-10)23-16-26(40-7)19-27(17-23)41-8/h11-21H,1-10H3/t21-,45?/m0/s1.
What are the key properties of (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide?
(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide has a molecular weight of 632.69 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide is sourced from PubChem (CID 134562976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).