[(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate

C46H57N3O17 — CID 164611527

IUPAC[(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](OCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C46H57N3O17/c1-7-11-34(50)58-22-33-42(64-35(51)12-8-2)43(65-36(52)13-9-3)44(66-37(53)14-10-4)46(63-33)60-20-25-19-49(48-47-25)40-27-18-30-29(61-23-62-30)17-26(27)38(39-28(40)21-59-45(39)55)24-15-31(56-5)41(54)32(16-24)57-6/h15-19,28,33,38-40,42-44,46,54H,7-14,20-23H2,1-6H3/t28-,33+,38+,39-,40+,42-,43-,44+,46-/m0/s1
InChIKeyJJJAZYZHDBFEAX-KWPYQJLISA-N
MW923.97 g/mol
LogP4.97
Rot. Bonds20

About [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate

[(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate (PubChem CID 164611527) has the molecular formula C46H57N3O17 and a molecular weight of 923.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate
PubChem CID164611527
Molecular FormulaC46H57N3O17
Molecular Weight923.97 g/mol
Exact Mass923.37
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](OCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C46H57N3O17/c1-7-11-34(50)58-22-33-42(64-35(51)12-8-2)43(65-36(52)13-9-3)44(66-37(53)14-10-4)46(63-33)60-20-25-19-49(48-47-25)40-27-18-30-29(61-23-62-30)17-26(27)38(39-28(40)21-59-45(39)55)24-15-31(56-5)41(54)32(16-24)57-6/h15-19,28,33,38-40,42-44,46,54H,7-14,20-23H2,1-6H3/t28-,33+,38+,39-,40+,42-,43-,44+,46-/m0/s1
InChIKeyJJJAZYZHDBFEAX-KWPYQJLISA-N
XLogP4.97
TPSA237.82 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate (CID 164611527) is [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@H](OCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
The InChIKey is JJJAZYZHDBFEAX-KWPYQJLISA-N. The full InChI is InChI=1S/C46H57N3O17/c1-7-11-34(50)58-22-33-42(64-35(51)12-8-2)43(65-36(52)13-9-3)44(66-37(53)14-10-4)46(63-33)60-20-25-19-49(48-47-25)40-27-18-30-29(61-23-62-30)17-26(27)38(39-28(40)21-59-45(39)55)24-15-31(56-5)41(54)32(16-24)57-6/h15-19,28,33,38-40,42-44,46,54H,7-14,20-23H2,1-6H3/t28-,33+,38+,39-,40+,42-,43-,44+,46-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
[(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate has a molecular weight of 923.97 g/mol, XLogP of 4.97, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[1-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-tri(butanoyloxy)oxan-2-yl]methyl butanoate is sourced from PubChem (CID 164611527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).