[(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C39H43N3O17 — CID 24796109

About [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 24796109) has the molecular formula C39H43N3O17 and a molecular weight of 825.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 24796109
• Molecular Formula: C39H43N3O17
• Molecular Weight: 825.78 g/mol
• Exact Mass: 825.26
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C39H43N3O17/c1-17(43)51-15-30-35(56-18(2)44)36(57-19(3)45)37(58-20(4)46)39(59-30)53-13-22-12-42(41-40-22)33-24-11-27-26(54-16-55-27)10-23(24)31(32-25(33)14-52-38(32)47)21-8-28(48-5)34(50-7)29(9-21)49-6/h8-12,25,30-33,35-37,39H,13-16H2,1-7H3/t25-,30+,31+,32-,33+,35+,36-,37+,39+/m0/s1
• InChIKey: JVIVADZRXIHILB-NLNJTTGBSA-N
• XLogP: 2.16
• TPSA: 226.82 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.78
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 24796109) is [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is JVIVADZRXIHILB-NLNJTTGBSA-N. The full InChI is InChI=1S/C39H43N3O17/c1-17(43)51-15-30-35(56-18(2)44)36(57-19(3)45)37(58-20(4)46)39(59-30)53-13-22-12-42(41-40-22)33-24-11-27-26(54-16-55-27)10-23(24)31(32-25(33)14-52-38(32)47)21-8-28(48-5)34(50-7)29(9-21)49-6/h8-12,25,30-33,35-37,39H,13-16H2,1-7H3/t25-,30+,31+,32-,33+,35+,36-,37+,39+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 825.78 g/mol, XLogP of 2.16, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 24796109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).