[4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate

C37H38O15 — CID 175674966

About [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate

[4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate (PubChem CID 175674966) has the molecular formula C37H38O15 and a molecular weight of 722.70 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate.

Molecular Properties

• Compound Name: [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate
• PubChem CID: 175674966
• Molecular Formula: C37H38O15
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.22
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H38O15/c1-17-44-15-27-34(49-17)30(38)31(39)36(50-27)51-32-21-12-24-23(47-16-48-24)11-20(21)28(29-22(32)14-45-35(29)40)19-9-25(42-2)33(26(10-19)43-3)52-37(41)46-13-18-7-5-4-6-8-18/h4-12,17,22,27-32,34,36,38-39H,13-16H2,1-3H3/t17-,22+,27?,28-,29+,30+,31+,32-,34-,36?/m1/s1
• InChIKey: QFPOJYOACYARIK-DZCRLHLESA-N
• XLogP: 3.35
• TPSA: 176.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate?

The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate (CID 175674966) is [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate.

What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate?

The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1.

What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate?

The InChIKey is QFPOJYOACYARIK-DZCRLHLESA-N. The full InChI is InChI=1S/C37H38O15/c1-17-44-15-27-34(49-17)30(38)31(39)36(50-27)51-32-21-12-24-23(47-16-48-24)11-20(21)28(29-22(32)14-45-35(29)40)19-9-25(42-2)33(26(10-19)43-3)52-37(41)46-13-18-7-5-4-6-8-18/h4-12,17,22,27-32,34,36,38-39H,13-16H2,1-3H3/t17-,22+,27?,28-,29+,30+,31+,32-,34-,36?/m1/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate?

[4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate has a molecular weight of 722.70 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,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] benzyl carbonate is sourced from PubChem (CID 175674966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).