1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane

C39H64O4 — CID 59720723

About 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane

1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720723) has the molecular formula C39H64O4 and a molecular weight of 596.94 g/mol. Its IUPAC name is 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

• Compound Name: 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane
• PubChem CID: 59720723
• Molecular Formula: C39H64O4
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.48
• IUPAC Name: 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane
• SMILES: CC1CC(C(CC(C)(C)CC(C2CC(C)C3OC3(C)C2)C2CC(C)C3OC3(C)C2)C2CC(C)C3OC3(C)C2)CC2(C)OC12
• InChI: InChI=1S/C39H64O4/c1-21-11-25(15-36(7)31(21)40-36)29(26-12-22(2)32-37(8,16-26)41-32)19-35(5,6)20-30(27-13-23(3)33-38(9,17-27)42-33)28-14-24(4)34-39(10,18-28)43-34/h21-34H,11-20H2,1-10H3
• InChIKey: TTWRPNCUXGIFOK-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 50.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane?

The IUPAC name of 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane (CID 59720723) is 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane.

What is the SMILES notation for 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane?

The canonical SMILES for 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane is CC1CC(C(CC(C)(C)CC(C2CC(C)C3OC3(C)C2)C2CC(C)C3OC3(C)C2)C2CC(C)C3OC3(C)C2)CC2(C)OC12.

What is the InChIKey of 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane?

The InChIKey is TTWRPNCUXGIFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O4/c1-21-11-25(15-36(7)31(21)40-36)29(26-12-22(2)32-37(8,16-26)41-32)19-35(5,6)20-30(27-13-23(3)33-38(9,17-27)42-33)28-14-24(4)34-39(10,18-28)43-34/h21-34H,11-20H2,1-10H3.

What are the key properties of 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane?

1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 596.94 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-3-[1,5,5-tris(1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3,3-dimethylpentyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).