[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate

C36H56O6 — CID 134319230

About [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate

[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 134319230) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 134319230
• Molecular Formula: C36H56O6
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.41
• IUPAC Name: [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
• SMILES: CC1CC2CCCC(C(=O)OCC3OC(C4CC5CCCC(C5)C4)OC3COC(=O)C3(C)CC4CCCC(C4)C3)(C1)C2
• InChI: InChI=1S/C36H56O6/c1-23-12-26-10-5-11-36(17-23,20-26)34(38)40-22-31-30(41-32(42-31)29-15-24-6-3-7-25(13-24)16-29)21-39-33(37)35(2)18-27-8-4-9-28(14-27)19-35/h23-32H,3-22H2,1-2H3
• InChIKey: KOPHLXVJUCOSEF-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate (CID 134319230) is [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate is CC1CC2CCCC(C(=O)OCC3OC(C4CC5CCCC(C5)C4)OC3COC(=O)C3(C)CC4CCCC(C4)C3)(C1)C2.

What is the InChIKey of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is KOPHLXVJUCOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O6/c1-23-12-26-10-5-11-36(17-23,20-26)34(38)40-22-31-30(41-32(42-31)29-15-24-6-3-7-25(13-24)16-29)21-39-33(37)35(2)18-27-8-4-9-28(14-27)19-35/h23-32H,3-22H2,1-2H3.

What are the key properties of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?

[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 584.84 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 134319230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).