(5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C46H46O16 — CID 118722474

About (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 118722474) has the molecular formula C46H46O16 and a molecular weight of 854.86 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 118722474
• Molecular Formula: C46H46O16
• Molecular Weight: 854.86 g/mol
• Exact Mass: 854.28
• IUPAC Name: (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCCCO[C@@H]3c5cc6c(cc5[C@@H](c5cc(OC)c(O)c(OC)c5)[C@H]5C(=O)OC[C@@H]53)OCO6)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C46H46O16/c1-51-33-9-21(10-34(52-2)41(33)47)37-23-13-29-31(61-19-59-29)15-25(23)43(27-17-57-45(49)39(27)37)55-7-5-6-8-56-44-26-16-32-30(60-20-62-32)14-24(26)38(40-28(44)18-58-46(40)50)22-11-35(53-3)42(48)36(12-22)54-4/h9-16,27-28,37-40,43-44,47-48H,5-8,17-20H2,1-4H3/t27-,28-,37+,38+,39-,40-,43+,44+/m0/s1
• InChIKey: OVRDULWSAIVBHP-DDZFEBCKSA-N
• XLogP: 6.05
• TPSA: 185.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.86
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The IUPAC name of (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 118722474) is (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCCCO[C@@H]3c5cc6c(cc5[C@@H](c5cc(OC)c(O)c(OC)c5)[C@H]5C(=O)OC[C@@H]53)OCO6)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The InChIKey is OVRDULWSAIVBHP-DDZFEBCKSA-N. The full InChI is InChI=1S/C46H46O16/c1-51-33-9-21(10-34(52-2)41(33)47)37-23-13-29-31(61-19-59-29)15-25(23)43(27-17-57-45(49)39(27)37)55-7-5-6-8-56-44-26-16-32-30(60-20-62-32)14-24(26)38(40-28(44)18-58-46(40)50)22-11-35(53-3)42(48)36(12-22)54-4/h9-16,27-28,37-40,43-44,47-48H,5-8,17-20H2,1-4H3/t27-,28-,37+,38+,39-,40-,43+,44+/m0/s1.

What are the key properties of (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

(5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 854.86 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,8aR,9R)-5-[4-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]butoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 118722474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).