9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid

C31H36O11 — CID 71727696

About 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid

9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid (PubChem CID 71727696) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
• PubChem CID: 71727696
• Molecular Formula: C31H36O11
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.23
• IUPAC Name: 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCCCCC(=O)O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C31H36O11/c1-36-23-11-17(12-24(37-2)30(23)38-3)27-18-13-21-22(41-16-40-21)14-19(18)29(20-15-39-31(35)28(20)27)42-26(34)10-8-6-4-5-7-9-25(32)33/h11-14,20,27-29H,4-10,15-16H2,1-3H3,(H,32,33)/t20-,27+,28+,29-/m0/s1
• InChIKey: SPQUTIFBBNJFPE-IEHNZOMVSA-N
• XLogP: 4.78
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid?

The IUPAC name of 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid (CID 71727696) is 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid.

What is the SMILES notation for 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid?

The canonical SMILES for 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCCCCC(=O)O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid?

The InChIKey is SPQUTIFBBNJFPE-IEHNZOMVSA-N. The full InChI is InChI=1S/C31H36O11/c1-36-23-11-17(12-24(37-2)30(23)38-3)27-18-13-21-22(41-16-40-21)14-19(18)29(20-15-39-31(35)28(20)27)42-26(34)10-8-6-4-5-7-9-25(32)33/h11-14,20,27-29H,4-10,15-16H2,1-3H3,(H,32,33)/t20-,27+,28+,29-/m0/s1.

What are the key properties of 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid?

9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid has a molecular weight of 584.62 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid is sourced from PubChem (CID 71727696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).