[4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate

C36H42O17 — CID 90664168

About [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate

[4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate (PubChem CID 90664168) has the molecular formula C36H42O17 and a molecular weight of 746.71 g/mol. Its IUPAC name is [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate.

Molecular Properties

• Compound Name: [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
• PubChem CID: 90664168
• Molecular Formula: C36H42O17
• Molecular Weight: 746.71 g/mol
• Exact Mass: 746.24
• IUPAC Name: [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)OCC1COC(C)(C)O1
• InChI: InChI=1S/C36H42O17/c1-15-43-13-25-32(49-15)28(37)29(38)34(50-25)51-30-19-9-22-21(46-14-47-22)8-18(19)26(27-20(30)12-44-33(27)39)16-6-23(41-4)31(24(7-16)42-5)52-35(40)45-10-17-11-48-36(2,3)53-17/h6-9,15,17,20,25-30,32,34,37-38H,10-14H2,1-5H3/t15-,17?,20?,25+,26-,27+,28-,29+,30?,32-,34+/m1/s1
• InChIKey: FCWSQAKOPTZCOD-XTKRJMTKSA-N
• XLogP: 2.30
• TPSA: 194.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.71
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?

The IUPAC name of [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate (CID 90664168) is [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate.

What is the SMILES notation for [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?

The canonical SMILES for [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate is COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)OCC1COC(C)(C)O1.

What is the InChIKey of [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?

The InChIKey is FCWSQAKOPTZCOD-XTKRJMTKSA-N. The full InChI is InChI=1S/C36H42O17/c1-15-43-13-25-32(49-15)28(37)29(38)34(50-25)51-30-19-9-22-21(46-14-47-22)8-18(19)26(27-20(30)12-44-33(27)39)16-6-23(41-4)31(24(7-16)42-5)52-35(40)45-10-17-11-48-36(2,3)53-17/h6-9,15,17,20,25-30,32,34,37-38H,10-14H2,1-5H3/t15-,17?,20?,25+,26-,27+,28-,29+,30?,32-,34+/m1/s1.

What are the key properties of [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?

[4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate has a molecular weight of 746.71 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate is sourced from PubChem (CID 90664168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).