bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C27H38O9 — CID 20675727

About bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20675727) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
• PubChem CID: 20675727
• Molecular Formula: C27H38O9
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.25
• IUPAC Name: bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: COCOC(=O)C1C2CC(C1C(=O)OCOC)C(C1C(=O)OC(=O)C1C1C3CC(C)C(C3)C1C)C2C
• InChI: InChI=1S/C27H38O9/c1-11-6-14-7-15(11)12(2)18(14)22-23(27(31)36-26(22)30)19-13(3)16-8-17(19)21(25(29)35-10-33-5)20(16)24(28)34-9-32-4/h11-23H,6-10H2,1-5H3
• InChIKey: MYXRCMVMYCRMKU-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.66
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20675727) is bis(methoxymethyl) 5-[4-(3,5-dimethyl-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 bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?

The canonical SMILES for bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CC(C1C(=O)OCOC)C(C1C(=O)OC(=O)C1C1C3CC(C)C(C3)C1C)C2C.

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

The InChIKey is MYXRCMVMYCRMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O9/c1-11-6-14-7-15(11)12(2)18(14)22-23(27(31)36-26(22)30)19-13(3)16-8-17(19)21(25(29)35-10-33-5)20(16)24(28)34-9-32-4/h11-23H,6-10H2,1-5H3.

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

bis(methoxymethyl) 5-[4-(3,5-dimethyl-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 506.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methoxymethyl) 5-[4-(3,5-dimethyl-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 20675727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).