[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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

C37H39O18P — CID 10440365

About [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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 10440365) has the molecular formula C37H39O18P and a molecular weight of 802.67 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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: 10440365
• Molecular Formula: C37H39O18P
• Molecular Weight: 802.67 g/mol
• Exact Mass: 802.19
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](OP(=O)(O)O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H39O18P/c1-17-46-15-27-33(51-17)34(55-56(41,42)43)30(38)36(52-27)53-31-21-12-24-23(49-16-50-24)11-20(21)28(29-22(31)14-47-35(29)39)19-9-25(44-2)32(26(10-19)45-3)54-37(40)48-13-18-7-5-4-6-8-18/h4-12,17,22,27-31,33-34,36,38H,13-16H2,1-3H3,(H2,41,42,43)/t17-,22+,27-,28-,29+,30-,31-,33-,34-,36+/m1/s1
• InChIKey: UBKPNOCHQAPGIE-AVEPJKRZSA-N
• XLogP: 3.47
• TPSA: 222.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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 10440365) is [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](OP(=O)(O)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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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 UBKPNOCHQAPGIE-AVEPJKRZSA-N. The full InChI is InChI=1S/C37H39O18P/c1-17-46-15-27-33(51-17)34(55-56(41,42)43)30(38)36(52-27)53-31-21-12-24-23(49-16-50-24)11-20(21)28(29-22(31)14-47-35(29)39)19-9-25(44-2)32(26(10-19)45-3)54-37(40)48-13-18-7-5-4-6-8-18/h4-12,17,22,27-31,33-34,36,38H,13-16H2,1-3H3,(H2,41,42,43)/t17-,22+,27-,28-,29+,30-,31-,33-,34-,36+/m1/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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 802.67 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-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 10440365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).