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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol

C115H150F3O33P7S — CID 159395888

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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol
SMILESCC(C)(C)P1(=O)COc2cc(O)cc(O)c21.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
InChIInChI=1S/C22H33O6P.C20H25O5P.C19H23O4P.C18H21O4P.C13H16F3O6PS.C12H17O4P.C11H15O4P/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;1-11(2,3)16(14)6-15-9-5-7(12)4-8(13)10(9)16/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;4-5,12-13H,6H2,1-3H3/t14-,16+,18?,29?;;;;;;/m0....../s1
InChIKeyLMSCJWGBOYLZQN-SIFFSGGHSA-N
MW2366.31 g/mol
LogP26.37
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-2H-1,3λ5-benzoxaphosphole-4,6-diol;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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol (PubChem CID 159395888) has the molecular formula C115H150F3O33P7S and a molecular weight of 2366.31 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-2H-1,3λ5-benzoxaphosphole-4,6-diol;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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol
PubChem CID159395888
Molecular FormulaC115H150F3O33P7S
Molecular Weight2366.31 g/mol
Exact Mass2364.79
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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol
SMILESCC(C)(C)P1(=O)COc2cc(O)cc(O)c21.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
InChIInChI=1S/C22H33O6P.C20H25O5P.C19H23O4P.C18H21O4P.C13H16F3O6PS.C12H17O4P.C11H15O4P/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;1-11(2,3)16(14)6-15-9-5-7(12)4-8(13)10(9)16/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;4-5,12-13H,6H2,1-3H3/t14-,16+,18?,29?;;;;;;/m0....../s1
InChIKeyLMSCJWGBOYLZQN-SIFFSGGHSA-N
XLogP26.37
TPSA437.99 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002366.31
LogP ≤ 526.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol with MolForge

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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-2H-1,3λ5-benzoxaphosphole-4,6-diol;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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol (CID 159395888) 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-2H-1,3λ5-benzoxaphosphole-4,6-diol;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-2H-1,3λ5-benzoxaphosphole-4,6-diol;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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol is CC(C)(C)P1(=O)COc2cc(O)cc(O)c21.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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol?
The InChIKey is LMSCJWGBOYLZQN-SIFFSGGHSA-N. The full InChI is InChI=1S/C22H33O6P.C20H25O5P.C19H23O4P.C18H21O4P.C13H16F3O6PS.C12H17O4P.C11H15O4P/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;1-11(2,3)16(14)6-15-9-5-7(12)4-8(13)10(9)16/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;4-5,12-13H,6H2,1-3H3/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-2H-1,3λ5-benzoxaphosphole-4,6-diol;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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol has a molecular weight of 2366.31 g/mol, XLogP of 26.37, 18 rotatable bonds, 5 hydrogen bond donors, and 33 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-2H-1,3λ5-benzoxaphosphole-4,6-diol;3-tert-butyl-3-oxo-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphol-6-ol is sourced from PubChem (CID 159395888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).