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

C33H29NO11 — CID 127051812

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

[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 127051812) has the molecular formula C33H29NO11 and a molecular weight of 615.59 g/mol. Its IUPAC name is [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 127051812
• Molecular Formula: C33H29NO11
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.17
• IUPAC Name: [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
• SMILES: COc1cc(C2c3cc4c(cc3[C@H](OC(=O)C(C)N3C(=O)c5ccccc5C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C33H29NO11/c1-15(34-30(35)17-7-5-6-8-18(17)31(34)36)32(37)45-28-20-12-23-22(43-14-44-23)11-19(20)26(27-21(28)13-42-33(27)38)16-9-24(39-2)29(41-4)25(10-16)40-3/h5-12,15,21,26-28H,13-14H2,1-4H3/t15?,21-,26?,27-,28-/m0/s1
• InChIKey: DFMXBOMSFHEUPS-KGJITBLZSA-N
• XLogP: 3.64
• TPSA: 136.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 127051812) is [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

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

The canonical SMILES for [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate is COc1cc(C2c3cc4c(cc3[C@H](OC(=O)C(C)N3C(=O)c5ccccc5C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

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

The InChIKey is DFMXBOMSFHEUPS-KGJITBLZSA-N. The full InChI is InChI=1S/C33H29NO11/c1-15(34-30(35)17-7-5-6-8-18(17)31(34)36)32(37)45-28-20-12-23-22(43-14-44-23)11-19(20)26(27-21(28)13-42-33(27)38)16-9-24(39-2)29(41-4)25(10-16)40-3/h5-12,15,21,26-28H,13-14H2,1-4H3/t15?,21-,26?,27-,28-/m0/s1.

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

[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 615.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 127051812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).