(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate

C33H48O7 — CID 23561907

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23561907) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 23561907
• Molecular Formula: C33H48O7
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.34
• IUPAC Name: (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCOC1CCC(C)C(C2C(=O)OC(=O)C2C2C3CC(C(=O)OC4(CC)CC5CC4C4CCCC54)C(C3)C2C)O1
• InChI: InChI=1S/C33H48O7/c1-5-33(15-19-14-24(33)21-9-7-8-20(19)21)40-30(34)23-13-18-12-22(23)17(4)26(18)27-28(32(36)39-31(27)35)29-16(3)10-11-25(38-29)37-6-2/h16-29H,5-15H2,1-4H3
• InChIKey: QDKJWPZIWQYFFK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 23561907) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate is CCOC1CCC(C)C(C2C(=O)OC(=O)C2C2C3CC(C(=O)OC4(CC)CC5CC4C4CCCC54)C(C3)C2C)O1.

What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is QDKJWPZIWQYFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O7/c1-5-33(15-19-14-24(33)21-9-7-8-20(19)21)40-30(34)23-13-18-12-22(23)17(4)26(18)27-28(32(36)39-31(27)35)29-16(3)10-11-25(38-29)37-6-2/h16-29H,5-15H2,1-4H3.

What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 556.74 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).