(1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate

C94H168O20 — CID 162000111

About (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate

(1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate (PubChem CID 162000111) has the molecular formula C94H168O20 and a molecular weight of 1618.36 g/mol. Its IUPAC name is (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate
• PubChem CID: 162000111
• Molecular Formula: C94H168O20
• Molecular Weight: 1618.36 g/mol
• Exact Mass: 1617.21
• IUPAC Name: (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3(C)CC(CC(C)(C3)C1)C(=O)O2.CCC(C)(C)C(=O)OC12CC3CC(C)(CC(C)(C1)OC3=O)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C(=O)O1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)OC1=O)C2
• InChI: InChI=1S/2C18H28O4.3C16H24O4.10CH4/c1-6-15(2,3)14(20)22-18-8-12-7-16(4,10-18)9-17(5,11-18)21-13(12)19;1-6-15(2,3)14(20)22-18-10-16(4)7-12(13(19)21-18)8-17(5,9-16)11-18;1-4-15(2,3)13(17)20-16-8-10-5-11(9-16)7-12(6-10)19-14(16)18;1-4-15(2,3)14(18)20-16-8-10-5-11(9-16)7-12(6-10)13(17)19-16;1-4-15(2,3)14(18)20-16-7-10-5-11(8-16)13(17)19-12(6-10)9-16;;;;;;;;;;/h2*12H,6-11H2,1-5H3;3*10-12H,4-9H2,1-3H3;10*1H4
• InChIKey: YSCAPZQCOCOBNA-UHFFFAOYSA-N
• XLogP: 22.53
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.36
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate?

The IUPAC name of (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate (CID 162000111) is (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3(C)CC(CC(C)(C3)C1)C(=O)O2.CCC(C)(C)C(=O)OC12CC3CC(C)(CC(C)(C1)OC3=O)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C(=O)O1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)OC1=O)C2.

What is the InChIKey of (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate?

The InChIKey is YSCAPZQCOCOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H28O4.3C16H24O4.10CH4/c1-6-15(2,3)14(20)22-18-8-12-7-16(4,10-18)9-17(5,11-18)21-13(12)19;1-6-15(2,3)14(20)22-18-10-16(4)7-12(13(19)21-18)8-17(5,9-16)11-18;1-4-15(2,3)13(17)20-16-8-10-5-11(9-16)7-12(6-10)19-14(16)18;1-4-15(2,3)14(18)20-16-8-10-5-11(9-16)7-12(6-10)13(17)19-16;1-4-15(2,3)14(18)20-16-7-10-5-11(8-16)13(17)19-12(6-10)9-16;;;;;;;;;;/h2*12H,6-11H2,1-5H3;3*10-12H,4-9H2,1-3H3;10*1H4.

What are the key properties of (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate?

(1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate has a molecular weight of 1618.36 g/mol, XLogP of 22.53, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162000111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).