5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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

C53H80O19 — CID 160684540

About 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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-(oxan-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 160684540) has the molecular formula C53H80O19 and a molecular weight of 1021.20 g/mol. Its IUPAC name is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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-(oxan-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: 160684540
• Molecular Formula: C53H80O19
• Molecular Weight: 1021.20 g/mol
• Exact Mass: 1020.53
• IUPAC Name: 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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)OC3CCCCO3)C1C2
• InChI: InChI=1S/C47H56O19.6CH4/c1-15-17-10-19(22(11-17)41(53)63-25-6-4-5-8-61-25)26(15)34-35(45(57)65-44(34)56)28-18-12-20(21(13-18)40(52)62-9-7-48)29(28)36-37(47(59)66-46(36)58)31-24-14-23(32(38(49)50)33(24)42(54)60-3)30(31)27-16(2)39(51)64-43(27)55;;;;;;/h15-37,48H,4-14H2,1-3H3,(H,49,50);6*1H4
• InChIKey: ROOXASYNTPZMNI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 275.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.20
LogP ≤ 5	5.54
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-(oxan-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-(oxan-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 160684540) is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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-(oxan-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-(oxan-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)OC3CCCCO3)C1C2.

What is the InChIKey of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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 ROOXASYNTPZMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56O19.6CH4/c1-15-17-10-19(22(11-17)41(53)63-25-6-4-5-8-61-25)26(15)34-35(45(57)65-44(34)56)28-18-12-20(21(13-18)40(52)62-9-7-48)29(28)36-37(47(59)66-46(36)58)31-24-14-23(32(38(49)50)33(24)42(54)60-3)30(31)27-16(2)39(51)64-43(27)55;;;;;;/h15-37,48H,4-14H2,1-3H3,(H,49,50);6*1H4.

What are the key properties of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-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-(oxan-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 1021.20 g/mol, XLogP of 5.54, 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-(oxan-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 160684540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).