[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate

C39H47NO16 — CID 90392278

About [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate

[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate (PubChem CID 90392278) has the molecular formula C39H47NO16 and a molecular weight of 785.80 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate
• PubChem CID: 90392278
• Molecular Formula: C39H47NO16
• Molecular Weight: 785.80 g/mol
• Exact Mass: 785.29
• IUPAC Name: [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate
• SMILES: COc1cc(C2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3OC(=O)CCCC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)CN(C)C
• InChI: InChI=1S/C39H47NO16/c1-18(41)8-7-9-29(42)54-37-33(44)36-28(16-48-19(2)52-36)53-39(37)56-34-22-13-25-24(50-17-51-25)12-21(22)31(32-23(34)15-49-38(32)45)20-10-26(46-5)35(27(11-20)47-6)55-30(43)14-40(3)4/h10-13,19,23,28,31-34,36-37,39,44H,7-9,14-17H2,1-6H3/t19-,23+,28-,31?,32+,33+,34-,36-,37-,39+/m1/s1
• InChIKey: MCXQXPZRTSGDQM-GNJJOZDQSA-N
• XLogP: 2.41
• TPSA: 193.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.80
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate?

The IUPAC name of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate (CID 90392278) is [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate.

What is the SMILES notation for [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate?

The canonical SMILES for [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate is COc1cc(C2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3OC(=O)CCCC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)CN(C)C.

What is the InChIKey of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate?

The InChIKey is MCXQXPZRTSGDQM-GNJJOZDQSA-N. The full InChI is InChI=1S/C39H47NO16/c1-18(41)8-7-9-29(42)54-37-33(44)36-28(16-48-19(2)52-36)53-39(37)56-34-22-13-25-24(50-17-51-25)12-21(22)31(32-23(34)15-49-38(32)45)20-10-26(46-5)35(27(11-20)47-6)55-30(43)14-40(3)4/h10-13,19,23,28,31-34,36-37,39,44H,7-9,14-17H2,1-6H3/t19-,23+,28-,31?,32+,33+,34-,36-,37-,39+/m1/s1.

What are the key properties of [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate?

[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate has a molecular weight of 785.80 g/mol, XLogP of 2.41, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR)-9-[4-[2-(dimethylamino)acetyl]oxy-3,5-dimethoxyphenyl]-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] 5-oxohexanoate is sourced from PubChem (CID 90392278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).