7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione

C30H44O4 — CID 163085179

About 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione

7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione (PubChem CID 163085179) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione.

Molecular Properties

• Compound Name: 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione
• PubChem CID: 163085179
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione
• SMILES: CC(C)=CCCC(C)C1CCC23C(=O)OC4(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC1OC143
• InChI: InChI=1S/C30H44O4/c1-18(2)9-8-10-19(3)20-11-14-28-24(32)34-29(16-15-26(20,28)6)27(7)13-12-22(31)25(4,5)21(27)17-23-30(28,29)33-23/h9,19-21,23H,8,10-17H2,1-7H3
• InChIKey: ULZHQBWERNNIDK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?

The IUPAC name of 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione (CID 163085179) is 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione.

What is the SMILES notation for 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?

The canonical SMILES for 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione is CC(C)=CCCC(C)C1CCC23C(=O)OC4(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC1OC143.

What is the InChIKey of 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?

The InChIKey is ULZHQBWERNNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(2)9-8-10-19(3)20-11-14-28-24(32)34-29(16-15-26(20,28)6)27(7)13-12-22(31)25(4,5)21(27)17-23-30(28,29)33-23/h9,19-21,23H,8,10-17H2,1-7H3.

What are the key properties of 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?

7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione has a molecular weight of 468.68 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione is sourced from PubChem (CID 163085179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).