methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C31H44O5 — CID 18684336

About methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18684336) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 18684336
• Molecular Formula: C31H44O5
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.32
• IUPAC Name: methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)C1C(C)C2CC1C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C)C1C2
• InChI: InChI=1S/C31H44O5/c1-12-8-18-10-19(12)22(13(18)2)27-20-11-21(23(14(20)3)30(33)35-5)28(27)26-17-7-6-16(9-17)25(26)24-15(4)29(32)36-31(24)34/h12-28H,6-11H2,1-5H3
• InChIKey: KATMOSSYIWKPNI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18684336) is methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C(C)C2CC1C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C)C1C2.

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

The InChIKey is KATMOSSYIWKPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-12-8-18-10-19(12)22(13(18)2)27-20-11-21(23(14(20)3)30(33)35-5)28(27)26-17-7-6-16(9-17)25(26)24-15(4)29(32)36-31(24)34/h12-28H,6-11H2,1-5H3.

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

methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18684336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).