5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane

C52H78O19 — CID 158500761

About 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane

5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane (PubChem CID 158500761) has the molecular formula C52H78O19 and a molecular weight of 1007.18 g/mol. Its IUPAC name is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane
• PubChem CID: 158500761
• Molecular Formula: C52H78O19
• Molecular Weight: 1007.18 g/mol
• Exact Mass: 1006.51
• IUPAC Name: 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane
• SMILES: C.C.C.C.C.C.COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(=O)OC(=O)C1C1C(C)C2CC(C(=O)OC3CCCO3)C1C2
• InChI: InChI=1S/C46H54O19.6CH4/c1-14-16-9-18(21(10-16)40(52)62-24-5-4-7-60-24)25(14)33-34(44(56)64-43(33)55)27-17-11-19(20(12-17)39(51)61-8-6-47)28(27)35-36(46(58)65-45(35)57)30-23-13-22(31(37(48)49)32(23)41(53)59-3)29(30)26-15(2)38(50)63-42(26)54;;;;;;/h14-36,47H,4-13H2,1-3H3,(H,48,49);6*1H4
• InChIKey: HJWADVRFZDESAN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 275.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.18
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The IUPAC name of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane (CID 158500761) is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane.

What is the SMILES notation for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The canonical SMILES for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane is C.C.C.C.C.C.COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(=O)OC(=O)C1C1C(C)C2CC(C(=O)OC3CCCO3)C1C2.

What is the InChIKey of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The InChIKey is HJWADVRFZDESAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O19.6CH4/c1-14-16-9-18(21(10-16)40(52)62-24-5-4-7-60-24)25(14)33-34(44(56)64-43(33)55)27-17-11-19(20(12-17)39(51)61-8-6-47)28(27)35-36(46(58)65-45(35)57)30-23-13-22(31(37(48)49)32(23)41(53)59-3)29(30)26-15(2)38(50)63-42(26)54;;;;;;/h14-36,47H,4-13H2,1-3H3,(H,48,49);6*1H4.

What are the key properties of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane has a molecular weight of 1007.18 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane is sourced from PubChem (CID 158500761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).