dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C29H40O9 — CID 20678191

About dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20678191) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
• PubChem CID: 20678191
• Molecular Formula: C29H40O9
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.27
• IUPAC Name: dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: COC(=O)C1C2CC(C1C(=O)OC)C(C1C(=O)OC(=O)C1C1C3CC(C)C(C3)C1C(C)(C)C(=O)OC)C2C
• InChI: InChI=1S/C29H40O9/c1-11-8-13-9-14(11)23(29(3,4)28(34)37-7)18(13)22-21(26(32)38-27(22)33)17-12(2)15-10-16(17)20(25(31)36-6)19(15)24(30)35-5/h11-23H,8-10H2,1-7H3
• InChIKey: SOKFBFFVZMWTCG-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The IUPAC name of dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20678191) is dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CC(C1C(=O)OC)C(C1C(=O)OC(=O)C1C1C3CC(C)C(C3)C1C(C)(C)C(=O)OC)C2C.

What is the InChIKey of dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The InChIKey is SOKFBFFVZMWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O9/c1-11-8-13-9-14(11)23(29(3,4)28(34)37-7)18(13)22-21(26(32)38-27(22)33)17-12(2)15-10-16(17)20(25(31)36-6)19(15)24(30)35-5/h11-23H,8-10H2,1-7H3.

What are the key properties of dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 532.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20678191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).