ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane

C32H64O7 — CID 158782609

About ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane

ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane (PubChem CID 158782609) has the molecular formula C32H64O7 and a molecular weight of 560.86 g/mol. Its IUPAC name is ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane
• PubChem CID: 158782609
• Molecular Formula: C32H64O7
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.47
• IUPAC Name: ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane
• SMILES: C.C.C.C.C.C.CC.CC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1C
• InChI: InChI=1S/C24H34O7.C2H6.6CH4/c1-10-15-6-13(8-17(15)23(28)30-4-3-25)18(10)21-16-7-12(5-14(16)9-26)20(21)19-11(2)22(27)31-24(19)29;1-2;;;;;;/h10-21,25-26H,3-9H2,1-2H3;1-2H3;6*1H4
• InChIKey: IRGQSSSCMIIQPH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane?

The IUPAC name of ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane (CID 158782609) is ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane.

What is the SMILES notation for ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane?

The canonical SMILES for ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane is C.C.C.C.C.C.CC.CC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1C.

What is the InChIKey of ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane?

The InChIKey is IRGQSSSCMIIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7.C2H6.6CH4/c1-10-15-6-13(8-17(15)23(28)30-4-3-25)18(10)21-16-7-12(5-14(16)9-26)20(21)19-11(2)22(27)31-24(19)29;1-2;;;;;;/h10-21,25-26H,3-9H2,1-2H3;1-2H3;6*1H4.

What are the key properties of ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane?

ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane has a molecular weight of 560.86 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane is sourced from PubChem (CID 158782609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).