[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C44H42O16 — CID 10056276

About [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 10056276) has the molecular formula C44H42O16 and a molecular weight of 826.80 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 10056276
• Molecular Formula: C44H42O16
• Molecular Weight: 826.80 g/mol
• Exact Mass: 826.25
• IUPAC Name: [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3OC(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C44H42O16/c1-22-51-20-33-39(56-22)36(45)40(58-41(46)24-12-8-5-9-13-24)43(57-33)59-37-27-17-30-29(54-21-55-30)16-26(27)34(35-28(37)19-52-42(35)47)25-14-31(49-2)38(32(15-25)50-3)60-44(48)53-18-23-10-6-4-7-11-23/h4-17,22,28,33-37,39-40,43,45H,18-21H2,1-3H3/t22-,28+,33-,34-,35+,36+,37-,39-,40-,43+/m1/s1
• InChIKey: KCWYPXQKTRDAEH-DIQVTDEVSA-N
• XLogP: 5.21
• TPSA: 182.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 10056276) is [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3OC(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1.

What is the InChIKey of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is KCWYPXQKTRDAEH-DIQVTDEVSA-N. The full InChI is InChI=1S/C44H42O16/c1-22-51-20-33-39(56-22)36(45)40(58-41(46)24-12-8-5-9-13-24)43(57-33)59-37-27-17-30-29(54-21-55-30)16-26(27)34(35-28(37)19-52-42(35)47)25-14-31(49-2)38(32(15-25)50-3)60-44(48)53-18-23-10-6-4-7-11-23/h4-17,22,28,33-37,39-40,43,45H,18-21H2,1-3H3/t22-,28+,33-,34-,35+,36+,37-,39-,40-,43+/m1/s1.

What are the key properties of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 826.80 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 10056276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).