6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C40H56O12 — CID 20632531

About 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20632531) has the molecular formula C40H56O12 and a molecular weight of 728.88 g/mol. Its IUPAC name is 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 20632531
• Molecular Formula: C40H56O12
• Molecular Weight: 728.88 g/mol
• Exact Mass: 728.38
• IUPAC Name: 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC(C(=O)O)C1C2
• InChI: InChI=1S/C40H56O12/c1-8-48-27-13-20-16-49-34(43)21(20)14-28(27)50-38(47)40(6,7)15-26-32(37(46)51-35(26)44)31-23-11-19(12-25(23)36(45)52-39(3,4)5)30(31)29-17(2)18-9-22(29)24(10-18)33(41)42/h17-32H,8-16H2,1-7H3,(H,41,42)
• InChIKey: OZDBBUGABZFVCS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.88
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20632531) is 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC(C(=O)O)C1C2.

What is the InChIKey of 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is OZDBBUGABZFVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O12/c1-8-48-27-13-20-16-49-34(43)21(20)14-28(27)50-38(47)40(6,7)15-26-32(37(46)51-35(26)44)31-23-11-19(12-25(23)36(45)52-39(3,4)5)30(31)29-17(2)18-9-22(29)24(10-18)33(41)42/h17-32H,8-16H2,1-7H3,(H,41,42).

What are the key properties of 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 728.88 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20632531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).