(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene

C146H188F3O41P8S+ — CID 157060472

IUPAC(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene
SMILESCOc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc(OC)c([P+](=O)C(C)(C)C)c(OC)c1.COc1cc(OC)cc(OC)c1.COc1cc(OCc2ccccc2)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc2c(c(-c3c(OC)cccc3OC)c1)P(=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@@](=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@](=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@](=O)(C(C)(C)C)CO2.COc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)P(=O)(C(C)(C)C)CO2
InChIInChI=1S/4C20H25O5P.C19H23O4P.C13H16F3O6PS.C13H20O4P.C12H17O4P.C9H12O3/c4*1-20(2,3)26(21)12-25-17-11-13(22-4)10-14(19(17)26)18-15(23-5)8-7-9-16(18)24-6;1-19(2,3)24(20)13-23-17-11-15(21-4)10-16(18(17)24)22-12-14-8-6-5-7-9-14;1-12(2,3)23(17)7-21-9-5-8(20-4)6-10(11(9)23)22-24(18,19)13(14,15)16;1-13(2,3)18(14)12-10(16-5)7-9(15-4)8-11(12)17-6;1-12(2,3)17(14)7-16-10-6-8(15-4)5-9(13)11(10)17;1-10-7-4-8(11-2)6-9(5-7)12-3/h4*7-11H,12H2,1-6H3;5-11H,12-13H2,1-4H3;5-6H,7H2,1-4H3;7-8H,1-6H3;5-6,13H,7H2,1-4H3;4-6H,1-3H3/q;;;;;;+1;;/t3*26-;;;;;;/m100....../s1
InChIKeyUCFDRQVMKWWPOP-AZOYQMBLSA-N
MW2935.92 g/mol
LogP32.75
Rot. Bonds31

About (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene

(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene (PubChem CID 157060472) has the molecular formula C146H188F3O41P8S+ and a molecular weight of 2935.92 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene
PubChem CID157060472
Molecular FormulaC146H188F3O41P8S+
Molecular Weight2935.92 g/mol
Exact Mass2934.02
IUPAC Name(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene
SMILESCOc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc(OC)c([P+](=O)C(C)(C)C)c(OC)c1.COc1cc(OC)cc(OC)c1.COc1cc(OCc2ccccc2)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc2c(c(-c3c(OC)cccc3OC)c1)P(=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@@](=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@](=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@](=O)(C(C)(C)C)CO2.COc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)P(=O)(C(C)(C)C)CO2
InChIInChI=1S/4C20H25O5P.C19H23O4P.C13H16F3O6PS.C13H20O4P.C12H17O4P.C9H12O3/c4*1-20(2,3)26(21)12-25-17-11-13(22-4)10-14(19(17)26)18-15(23-5)8-7-9-16(18)24-6;1-19(2,3)24(20)13-23-17-11-15(21-4)10-16(18(17)24)22-12-14-8-6-5-7-9-14;1-12(2,3)23(17)7-21-9-5-8(20-4)6-10(11(9)23)22-24(18,19)13(14,15)16;1-13(2,3)18(14)12-10(16-5)7-9(15-4)8-11(12)17-6;1-12(2,3)17(14)7-16-10-6-8(15-4)5-9(13)11(10)17;1-10-7-4-8(11-2)6-9(5-7)12-3/h4*7-11H,12H2,1-6H3;5-11H,12-13H2,1-4H3;5-6H,7H2,1-4H3;7-8H,1-6H3;5-6,13H,7H2,1-4H3;4-6H,1-3H3/q;;;;;;+1;;/t3*26-;;;;;;/m100....../s1
InChIKeyUCFDRQVMKWWPOP-AZOYQMBLSA-N
XLogP32.75
TPSA467.83 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds31
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002935.92
LogP ≤ 532.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene 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 (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene?
The IUPAC name of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene (CID 157060472) is (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene.
What is the SMILES notation for (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene?
The canonical SMILES for (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene is COc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc(OC)c([P+](=O)C(C)(C)C)c(OC)c1.COc1cc(OC)cc(OC)c1.COc1cc(OCc2ccccc2)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc2c(c(-c3c(OC)cccc3OC)c1)P(=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@@](=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@](=O)(C(C)(C)C)CO2.COc1cc2c(c(-c3c(OC)cccc3OC)c1)[P@](=O)(C(C)(C)C)CO2.COc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)P(=O)(C(C)(C)C)CO2.
What is the InChIKey of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene?
The InChIKey is UCFDRQVMKWWPOP-AZOYQMBLSA-N. The full InChI is InChI=1S/4C20H25O5P.C19H23O4P.C13H16F3O6PS.C13H20O4P.C12H17O4P.C9H12O3/c4*1-20(2,3)26(21)12-25-17-11-13(22-4)10-14(19(17)26)18-15(23-5)8-7-9-16(18)24-6;1-19(2,3)24(20)13-23-17-11-15(21-4)10-16(18(17)24)22-12-14-8-6-5-7-9-14;1-12(2,3)23(17)7-21-9-5-8(20-4)6-10(11(9)23)22-24(18,19)13(14,15)16;1-13(2,3)18(14)12-10(16-5)7-9(15-4)8-11(12)17-6;1-12(2,3)17(14)7-16-10-6-8(15-4)5-9(13)11(10)17;1-10-7-4-8(11-2)6-9(5-7)12-3/h4*7-11H,12H2,1-6H3;5-11H,12-13H2,1-4H3;5-6H,7H2,1-4H3;7-8H,1-6H3;5-6,13H,7H2,1-4H3;4-6H,1-3H3/q;;;;;;+1;;/t3*26-;;;;;;/m100....../s1.
What are the key properties of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene?
(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene has a molecular weight of 2935.92 g/mol, XLogP of 32.75, 31 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-6-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate;3-tert-butyl-6-methoxy-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;tert-butyl-oxo-(2,4,6-trimethoxyphenyl)phosphanium;1,3,5-trimethoxybenzene is sourced from PubChem (CID 157060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).