[2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C29H42O8 — CID 22216711

About [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

[2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 22216711) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

• Compound Name: [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
• PubChem CID: 22216711
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
• SMILES: CC1CCC(C(C)OC(=O)C23CCC(C)(OC2=O)C3(C)C)CC1OC(=O)C12CCC(C)(OC1=O)C2(C)C
• InChI: InChI=1S/C29H42O8/c1-16-9-10-18(17(2)34-20(30)28-13-11-26(7,24(28,3)4)36-22(28)32)15-19(16)35-21(31)29-14-12-27(8,25(29,5)6)37-23(29)33/h16-19H,9-15H2,1-8H3
• InChIKey: VBWYVWOFMBDCIF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?

The IUPAC name of [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 22216711) is [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

What is the SMILES notation for [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?

The canonical SMILES for [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is CC1CCC(C(C)OC(=O)C23CCC(C)(OC2=O)C3(C)C)CC1OC(=O)C12CCC(C)(OC1=O)C2(C)C.

What is the InChIKey of [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?

The InChIKey is VBWYVWOFMBDCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-16-9-10-18(17(2)34-20(30)28-13-11-26(7,24(28,3)4)36-22(28)32)15-19(16)35-21(31)29-14-12-27(8,25(29,5)6)37-23(29)33/h16-19H,9-15H2,1-8H3.

What are the key properties of [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?

[2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 22216711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).