(3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C25H38O7 — CID 162025105

About (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 162025105) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 162025105
• Molecular Formula: C25H38O7
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.26
• IUPAC Name: (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: C=C1OCC2C3CC(CC3OC(=O)C(C)CC)C12.CCC(C)(C)C(=O)OC1CCOC1=O
• InChI: InChI=1S/C15H22O3.C10H16O4/c1-4-8(2)15(16)18-13-6-10-5-11(13)12-7-17-9(3)14(10)12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h8,10-14H,3-7H2,1-2H3;7H,4-6H2,1-3H3
• InChIKey: YVGPQALJPGJZID-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 162025105) is (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is C=C1OCC2C3CC(CC3OC(=O)C(C)CC)C12.CCC(C)(C)C(=O)OC1CCOC1=O.

What is the InChIKey of (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is YVGPQALJPGJZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C10H16O4/c1-4-8(2)15(16)18-13-6-10-5-11(13)12-7-17-9(3)14(10)12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h8,10-14H,3-7H2,1-2H3;7H,4-6H2,1-3H3.

What are the key properties of (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 450.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162025105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).