(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate

C40H56O7 — CID 20754305

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 20754305) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

• Compound Name: (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate
• PubChem CID: 20754305
• Molecular Formula: C40H56O7
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.40
• IUPAC Name: (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate
• SMILES: CCC1(OC(=O)C(C)(C)CC2C(=O)OC(=O)C2CC2C3CCC(C3)C2C2C(C)C3CC2C2(CCOC2=O)C3)CC2CC1C1CCCC21
• InChI: InChI=1S/C40H56O7/c1-5-40(18-24-15-30(40)26-8-6-7-25(24)26)47-36(43)38(3,4)19-29-28(34(41)46-35(29)42)16-27-21-9-10-22(13-21)33(27)32-20(2)23-14-31(32)39(17-23)11-12-45-37(39)44/h20-33H,5-19H2,1-4H3
• InChIKey: KZVVYRYTFMKSMS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate?

The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate (CID 20754305) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate.

What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate?

The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate is CCC1(OC(=O)C(C)(C)CC2C(=O)OC(=O)C2CC2C3CCC(C3)C2C2C(C)C3CC2C2(CCOC2=O)C3)CC2CC1C1CCCC21.

What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate?

The InChIKey is KZVVYRYTFMKSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O7/c1-5-40(18-24-15-30(40)26-8-6-7-25(24)26)47-36(43)38(3,4)19-29-28(34(41)46-35(29)42)16-27-21-9-10-22(13-21)33(27)32-20(2)23-14-31(32)39(17-23)11-12-45-37(39)44/h20-33H,5-19H2,1-4H3.

What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate?

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 648.88 g/mol, XLogP of 7.14, 8 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) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 20754305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).