6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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

C40H54O12 — CID 20632534

About 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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 20632534) has the molecular formula C40H54O12 and a molecular weight of 726.86 g/mol. Its IUPAC name is 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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: 20632534
• Molecular Formula: C40H54O12
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.36
• IUPAC Name: 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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: COC1C2CC(C1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC(C(=O)O)C1C3)C1C(=O)OCC21
• InChI: InChI=1S/C40H54O12/c1-15-16-8-18(21(9-16)33(41)42)26(15)27-17-10-19(22(11-17)35(44)52-39(2,3)4)29(27)30-24(34(43)51-37(30)46)13-40(5,6)38(47)50-32-23-12-20(31(32)48-7)25-14-49-36(45)28(23)25/h15-32H,8-14H2,1-7H3,(H,41,42)
• InChIKey: VRCUXWGZRUSQOX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	4.31
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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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 20632534) is 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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 COC1C2CC(C1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC(C(=O)O)C1C3)C1C(=O)OCC21.

What is the InChIKey of 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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 VRCUXWGZRUSQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O12/c1-15-16-8-18(21(9-16)33(41)42)26(15)27-17-10-19(22(11-17)35(44)52-39(2,3)4)29(27)30-24(34(43)51-37(30)46)13-40(5,6)38(47)50-32-23-12-20(31(32)48-7)25-14-49-36(45)28(23)25/h15-32H,8-14H2,1-7H3,(H,41,42).

What are the key properties of 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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 726.86 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[3-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-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 20632534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).