3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol

C₇H₁₂O₄ — CID 123680482

About 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol

3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol (PubChem CID 123680482) has the molecular formula C₇H₁₂O₄ and a molecular weight of 160.17 g/mol. Its IUPAC name is 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol.

Molecular Properties

• Compound Name: 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
• PubChem CID: 123680482
• Molecular Formula: C₇H₁₂O₄
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.07
• IUPAC Name: 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
• SMILES: CC1OC2OC2C(C)OC1O
• InChI: InChI=1S/C7H12O4/c1-3-5-7(11-5)10-4(2)6(8)9-3/h3-8H,1-2H3
• InChIKey: ZYNDDBGNRBCNLZ-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	160.17
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	1
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 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?

The IUPAC name of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol (CID 123680482) is 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol.

What is the SMILES notation for 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?

The canonical SMILES for 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol is CC1OC2OC2C(C)OC1O.

What is the InChIKey of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?

The InChIKey is ZYNDDBGNRBCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5-7(11-5)10-4(2)6(8)9-3/h3-8H,1-2H3.

What are the key properties of 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol?

3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol has a molecular weight of 160.17 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol is sourced from PubChem (CID 123680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123680482 — identifiers, structure, computed properties (public domain)

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