[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate

C87H99O48P3 — CID 158792045

IUPAC[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])Oc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5[C@@H](O[C@H](C)OC5([2H])[2H])[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OC([2H])([2H])O4)cc(OC([2H])([2H])[2H])c1OP(=O)(O)O.[2H]C1([2H])Oc2cc3c(cc2O1)[C@@H](O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2([2H])[2H])[C@H](O)[C@H]1O)[C@@H]1[C@H](C(=O)OC1([2H])[2H])[C@@H]3c1cc(OC)c(OP(=O)(O)O)c(OC)c1.[2H]C1([2H])Oc2cc3c(cc2O1)[C@@]([2H])(c1cc(OC)c(OP(=O)(O)O)c(OC)c1)[C@H]1C(=O)OC([2H])([2H])[C@@H]1[C@@H]3O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2([2H])[2H])[C@H](O)[C@H]1O
InChIInChI=1S/3C29H33O16P/c3*1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h3*4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t3*11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m111/s1/i8D2,9D2,10D2,21D;2D3,3D3,9D2,10D2;8D2,9D2,10D2
InChIKeyISKBARBRTUOHSV-SRTGMEDDSA-N
MW2028.76 g/mol
LogP3.31
Rot. Bonds23

About [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate

[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (PubChem CID 158792045) has the molecular formula C87H99O48P3 and a molecular weight of 2028.76 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
PubChem CID158792045
Molecular FormulaC87H99O48P3
Molecular Weight2028.76 g/mol
Exact Mass2027.60
IUPAC Name[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])Oc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5[C@@H](O[C@H](C)OC5([2H])[2H])[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OC([2H])([2H])O4)cc(OC([2H])([2H])[2H])c1OP(=O)(O)O.[2H]C1([2H])Oc2cc3c(cc2O1)[C@@H](O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2([2H])[2H])[C@H](O)[C@H]1O)[C@@H]1[C@H](C(=O)OC1([2H])[2H])[C@@H]3c1cc(OC)c(OP(=O)(O)O)c(OC)c1.[2H]C1([2H])Oc2cc3c(cc2O1)[C@@]([2H])(c1cc(OC)c(OP(=O)(O)O)c(OC)c1)[C@H]1C(=O)OC([2H])([2H])[C@@H]1[C@@H]3O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2([2H])[2H])[C@H](O)[C@H]1O
InChIInChI=1S/3C29H33O16P/c3*1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h3*4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t3*11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m111/s1/i8D2,9D2,10D2,21D;2D3,3D3,9D2,10D2;8D2,9D2,10D2
InChIKeyISKBARBRTUOHSV-SRTGMEDDSA-N
XLogP3.31
TPSA622.08 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002028.76
LogP ≤ 53.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Analyze [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate with MolForge

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Related Compounds

[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-deuterio-6-oxo-5a,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6,6-dideuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
CID 158792034
[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
CID 46243840
[4-[(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
CID 124762222
(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-5-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-8a,9-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-9-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-5,5a,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5-trideuterio-5-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-5a,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 158281911
[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
CID 46243811
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-9-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 59359723
(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 129406641
(5S,5aR,8aS,9R)-5-[[(2S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 98456097
(5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 56841827
(5R,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 101060364
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 50989217
4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid
CID 59835559

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?
The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (CID 158792045) is [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is [2H]C([2H])([2H])Oc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5[C@@H](O[C@H](C)OC5([2H])[2H])[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OC([2H])([2H])O4)cc(OC([2H])([2H])[2H])c1OP(=O)(O)O.[2H]C1([2H])Oc2cc3c(cc2O1)[C@@H](O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2([2H])[2H])[C@H](O)[C@H]1O)[C@@H]1[C@H](C(=O)OC1([2H])[2H])[C@@H]3c1cc(OC)c(OP(=O)(O)O)c(OC)c1.[2H]C1([2H])Oc2cc3c(cc2O1)[C@@]([2H])(c1cc(OC)c(OP(=O)(O)O)c(OC)c1)[C@H]1C(=O)OC([2H])([2H])[C@@H]1[C@@H]3O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2([2H])[2H])[C@H](O)[C@H]1O.
What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?
The InChIKey is ISKBARBRTUOHSV-SRTGMEDDSA-N. The full InChI is InChI=1S/3C29H33O16P/c3*1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h3*4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t3*11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m111/s1/i8D2,9D2,10D2,21D;2D3,3D3,9D2,10D2;8D2,9D2,10D2.
What are the key properties of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate has a molecular weight of 2028.76 g/mol, XLogP of 3.31, 23 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-bis(trideuteriomethoxy)phenyl] dihydrogen phosphate;[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-8-oxo-5,5a,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 158792045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).