3-hydroxypropyl 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

C25H36O7 — CID 18716740

About 3-hydroxypropyl 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

3-hydroxypropyl 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 (PubChem CID 18716740) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-hydroxypropyl 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.

Molecular Properties

• Compound Name: 3-hydroxypropyl 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
• PubChem CID: 18716740
• Molecular Formula: C25H36O7
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.25
• IUPAC Name: 3-hydroxypropyl 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
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CC(C(=O)OCCCO)C(C2)C1C
• InChI: InChI=1S/C25H36O7/c1-11-16-7-14(9-18(16)24(29)31-5-3-4-26)19(11)22-17-8-13(6-15(17)10-27)21(22)20-12(2)23(28)32-25(20)30/h11-22,26-27H,3-10H2,1-2H3
• InChIKey: RZZITWQXRBVKRK-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 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?

The IUPAC name of 3-hydroxypropyl 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 (CID 18716740) is 3-hydroxypropyl 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.

What is the SMILES notation for 3-hydroxypropyl 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?

The canonical SMILES for 3-hydroxypropyl 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 is CC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CC(C(=O)OCCCO)C(C2)C1C.

What is the InChIKey of 3-hydroxypropyl 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?

The InChIKey is RZZITWQXRBVKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-11-16-7-14(9-18(16)24(29)31-5-3-4-26)19(11)22-17-8-13(6-15(17)10-27)21(22)20-12(2)23(28)32-25(20)30/h11-22,26-27H,3-10H2,1-2H3.

What are the key properties of 3-hydroxypropyl 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?

3-hydroxypropyl 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 has a molecular weight of 448.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 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 is sourced from PubChem (CID 18716740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).