ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate

C26H40O7 — CID 90744481

About ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate

ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate (PubChem CID 90744481) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate.

Molecular Properties

• Compound Name: ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate
• PubChem CID: 90744481
• Molecular Formula: C26H40O7
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.28
• IUPAC Name: ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate
• SMILES: CC.COC(=O)C(C)(CC1OC(=O)CC1C)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
• InChI: InChI=1S/C24H34O7.C2H6/c1-10-7-17(25)30-16(10)9-24(5,23(28)29-6)20-19(21(26)31-22(20)27)18-13(4)14-8-15(18)12(3)11(14)2;1-2/h10-16,18-20H,7-9H2,1-6H3;1-2H3
• InChIKey: KRRFOKLHBNCYJZ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate?

The IUPAC name of ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate (CID 90744481) is ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate.

What is the SMILES notation for ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate?

The canonical SMILES for ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate is CC.COC(=O)C(C)(CC1OC(=O)CC1C)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C.

What is the InChIKey of ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate?

The InChIKey is KRRFOKLHBNCYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7.C2H6/c1-10-7-17(25)30-16(10)9-24(5,23(28)29-6)20-19(21(26)31-22(20)27)18-13(4)14-8-15(18)12(3)11(14)2;1-2/h10-16,18-20H,7-9H2,1-6H3;1-2H3.

What are the key properties of ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate?

ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate has a molecular weight of 464.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate is sourced from PubChem (CID 90744481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).