tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate

C27H40O6 — CID 18684349

About tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate

tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 18684349) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
• PubChem CID: 18684349
• Molecular Formula: C27H40O6
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.28
• IUPAC Name: tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
• SMILES: CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C27H40O6/c1-12-16-9-17(19(28)11-20(29)33-27(3,4)5)18(10-16)21(12)23-14-6-7-15(8-14)24(23)22-13(2)25(30)32-26(22)31/h12-19,21-24,28H,6-11H2,1-5H3
• InChIKey: QPWBGHBGXMTRQP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The IUPAC name of tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate (CID 18684349) is tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate.

What is the SMILES notation for tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The canonical SMILES for tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.

What is the InChIKey of tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The InChIKey is QPWBGHBGXMTRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-12-16-9-17(19(28)11-20(29)33-27(3,4)5)18(10-16)21(12)23-14-6-7-15(8-14)24(23)22-13(2)25(30)32-26(22)31/h12-19,21-24,28H,6-11H2,1-5H3.

What are the key properties of tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 460.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 18684349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).