5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol

C32H50O6 — CID 91199317

About 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol

5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol (PubChem CID 91199317) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol.

Molecular Properties

• Compound Name: 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
• PubChem CID: 91199317
• Molecular Formula: C32H50O6
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.36
• IUPAC Name: 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
• SMILES: CCOCOC(=O)C1C2CC(C1C(=O)OCC)C1C3CC(C(C)C3C)C21.OCC1CC2C3CCC(C3)C2C1
• InChI: InChI=1S/C21H32O5.C11H18O/c1-5-24-9-26-21(23)19-15-8-14(18(19)20(22)25-6-2)16-12-7-13(17(15)16)11(4)10(12)3;12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h10-19H,5-9H2,1-4H3;7-12H,1-6H2
• InChIKey: WGVZQXKOYHHAEA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?

The IUPAC name of 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol (CID 91199317) is 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol.

What is the SMILES notation for 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?

The canonical SMILES for 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol is CCOCOC(=O)C1C2CC(C1C(=O)OCC)C1C3CC(C(C)C3C)C21.OCC1CC2C3CCC(C3)C2C1.

What is the InChIKey of 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?

The InChIKey is WGVZQXKOYHHAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5.C11H18O/c1-5-24-9-26-21(23)19-15-8-14(18(19)20(22)25-6-2)16-12-7-13(17(15)16)11(4)10(12)3;12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h10-19H,5-9H2,1-4H3;7-12H,1-6H2.

What are the key properties of 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?

5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol has a molecular weight of 530.75 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol is sourced from PubChem (CID 91199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).