3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol

C104H135F3O29P6S — CID 159743614

IUPAC3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol
SMILESCC(C)(C)P1(=O)COc2cc(O)cc(OCc3ccccc3)c21.CC(C)[C@H]1CC[C@H](C)CC1OC(=O)Oc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.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(OS(=O)(=O)C(F)(F)F)c1)P(=O)(C(C)(C)C)CO2
InChIInChI=1S/C22H33O6P.C20H25O5P.C19H23O4P.C18H21O4P.C13H16F3O6PS.C12H17O4P/c1-13(2)16-8-7-14(3)9-18(16)28-21(24)27-15-10-17(23)20-19(11-15)26-12-29(20,25)22(4,5)6;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;1-18(2,3)23(20)12-22-16-10-14(19)9-15(17(16)23)21-11-13-7-5-4-6-8-13;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;1-12(2,3)17(14)7-16-10-6-8(15-4)5-9(13)11(10)17/h10-11,13-14,16,18,23H,7-9,12H2,1-6H3;7-11H,12H2,1-6H3;5-11H,12-13H2,1-4H3;4-10,19H,11-12H2,1-3H3;5-6H,7H2,1-4H3;5-6,13H,7H2,1-4H3/t14-,16+,18?,29?;;;;;/m0...../s1
InChIKeyNCTSGYJQJCHWPI-HDSDZKDOSA-N
MW2124.10 g/mol
LogP24.14
Rot. Bonds18

About 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol

3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol (PubChem CID 159743614) has the molecular formula C104H135F3O29P6S and a molecular weight of 2124.10 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol.

Molecular Properties

Compound Name3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol
PubChem CID159743614
Molecular FormulaC104H135F3O29P6S
Molecular Weight2124.10 g/mol
Exact Mass2122.72
IUPAC Name3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol
SMILESCC(C)(C)P1(=O)COc2cc(O)cc(OCc3ccccc3)c21.CC(C)[C@H]1CC[C@H](C)CC1OC(=O)Oc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.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(OS(=O)(=O)C(F)(F)F)c1)P(=O)(C(C)(C)C)CO2
InChIInChI=1S/C22H33O6P.C20H25O5P.C19H23O4P.C18H21O4P.C13H16F3O6PS.C12H17O4P/c1-13(2)16-8-7-14(3)9-18(16)28-21(24)27-15-10-17(23)20-19(11-15)26-12-29(20,25)22(4,5)6;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;1-18(2,3)23(20)12-22-16-10-14(19)9-15(17(16)23)21-11-13-7-5-4-6-8-13;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;1-12(2,3)17(14)7-16-10-6-8(15-4)5-9(13)11(10)17/h10-11,13-14,16,18,23H,7-9,12H2,1-6H3;7-11H,12H2,1-6H3;5-11H,12-13H2,1-4H3;4-10,19H,11-12H2,1-3H3;5-6H,7H2,1-4H3;5-6,13H,7H2,1-4H3/t14-,16+,18?,29?;;;;;/m0...../s1
InChIKeyNCTSGYJQJCHWPI-HDSDZKDOSA-N
XLogP24.14
TPSA371.23 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002124.10
LogP ≤ 524.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol 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

CID 157060472
CID 157060472
CID 157383746
CID 157383746
CID 157542781
CID 157542781
CID 158003123
CID 158003123
CID 158540379
CID 158540379
CID 158771327
CID 158771327
CID 159395888
CID 159395888
CID 159424274
CID 159424274
CID 159676315
CID 159676315
CID 160031831
CID 160031831
CID 160079681
CID 160079681
CID 160283563
CID 160283563

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol?
The IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol (CID 159743614) is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol.
What is the SMILES notation for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol?
The canonical SMILES for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol is CC(C)(C)P1(=O)COc2cc(O)cc(OCc3ccccc3)c21.CC(C)[C@H]1CC[C@H](C)CC1OC(=O)Oc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.COc1cc(O)c2c(c1)OCP2(=O)C(C)(C)C.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(OS(=O)(=O)C(F)(F)F)c1)P(=O)(C(C)(C)C)CO2.
What is the InChIKey of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol?
The InChIKey is NCTSGYJQJCHWPI-HDSDZKDOSA-N. The full InChI is InChI=1S/C22H33O6P.C20H25O5P.C19H23O4P.C18H21O4P.C13H16F3O6PS.C12H17O4P/c1-13(2)16-8-7-14(3)9-18(16)28-21(24)27-15-10-17(23)20-19(11-15)26-12-29(20,25)22(4,5)6;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;1-18(2,3)23(20)12-22-16-10-14(19)9-15(17(16)23)21-11-13-7-5-4-6-8-13;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;1-12(2,3)17(14)7-16-10-6-8(15-4)5-9(13)11(10)17/h10-11,13-14,16,18,23H,7-9,12H2,1-6H3;7-11H,12H2,1-6H3;5-11H,12-13H2,1-4H3;4-10,19H,11-12H2,1-3H3;5-6H,7H2,1-4H3;5-6,13H,7H2,1-4H3/t14-,16+,18?,29?;;;;;/m0...../s1.
What are the key properties of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol?
3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol has a molecular weight of 2124.10 g/mol, XLogP of 24.14, 18 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-6-methoxy-2H-1,3λ5-benzoxaphosphole 3-oxide;(3-tert-butyl-4-hydroxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl) [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;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;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol is sourced from PubChem (CID 159743614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).