(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

C76H112O22 — CID 159028024

About (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (PubChem CID 159028024) has the molecular formula C76H112O22 and a molecular weight of 1377.71 g/mol. Its IUPAC name is (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
• PubChem CID: 159028024
• Molecular Formula: C76H112O22
• Molecular Weight: 1377.71 g/mol
• Exact Mass: 1376.76
• IUPAC Name: (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C(C)C2CC1C1COC(=O)C21.CCC(C)(C)C(=O)OC1C2CC(C1OC)C1C(=O)OCC21.CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21.CCC(C)C(=O)OC1C2CC(C1OC)C1C(=O)OCC21.CCC(C)C(=O)OC1CC2CC1C1COC(=O)C21
• InChI: InChI=1S/C16H24O5.C16H24O4.C15H22O5.C15H22O4.C14H20O4/c1-5-16(2,3)15(18)21-13-8-6-9(12(13)19-4)11-10(8)7-20-14(11)17;1-5-16(3,4)15(18)20-13-8(2)9-6-10(13)11-7-19-14(17)12(9)11;1-4-7(2)14(16)20-13-8-5-9(12(13)18-3)11-10(8)6-19-15(11)17;1-4-15(2,3)14(17)19-11-6-8-5-9(11)10-7-18-13(16)12(8)10;1-3-7(2)13(15)18-11-5-8-4-9(11)10-6-17-14(16)12(8)10/h8-13H,5-7H2,1-4H3;8-13H,5-7H2,1-4H3;7-13H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3;7-12H,3-6H2,1-2H3
• InChIKey: JUNFIXDJUHFOHR-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.71
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

The IUPAC name of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (CID 159028024) is (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.

What is the SMILES notation for (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

The canonical SMILES for (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1C(C)C2CC1C1COC(=O)C21.CCC(C)(C)C(=O)OC1C2CC(C1OC)C1C(=O)OCC21.CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21.CCC(C)C(=O)OC1C2CC(C1OC)C1C(=O)OCC21.CCC(C)C(=O)OC1CC2CC1C1COC(=O)C21.

What is the InChIKey of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

The InChIKey is JUNFIXDJUHFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5.C16H24O4.C15H22O5.C15H22O4.C14H20O4/c1-5-16(2,3)15(18)21-13-8-6-9(12(13)19-4)11-10(8)7-20-14(11)17;1-5-16(3,4)15(18)20-13-8(2)9-6-10(13)11-7-19-14(17)12(9)11;1-4-7(2)14(16)20-13-8-5-9(12(13)18-3)11-10(8)6-19-15(11)17;1-4-15(2,3)14(17)19-11-6-8-5-9(11)10-7-18-13(16)12(8)10;1-3-7(2)13(15)18-11-5-8-4-9(11)10-6-17-14(16)12(8)10/h8-13H,5-7H2,1-4H3;8-13H,5-7H2,1-4H3;7-13H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3;7-12H,3-6H2,1-2H3.

What are the key properties of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate has a molecular weight of 1377.71 g/mol, XLogP of 9.53, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is sourced from PubChem (CID 159028024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).