oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C30H40O8 — CID 23531122

About oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 23531122) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

• Compound Name: oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
• PubChem CID: 23531122
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
• SMILES: CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1
• InChI: InChI=1S/C30H40O8/c1-13-17(19-11-18(13)26-21(19)12-36-29(26)33)10-20(28(32)37-22-5-3-4-8-35-22)24-15-6-7-16(9-15)25(24)23-14(2)27(31)38-30(23)34/h13-26H,3-12H2,1-2H3
• InChIKey: XRHMLZXCUMVSNK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

The IUPAC name of oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 23531122) is oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

What is the SMILES notation for oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

The canonical SMILES for oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1.

What is the InChIKey of oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

The InChIKey is XRHMLZXCUMVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-13-17(19-11-18(13)26-21(19)12-36-29(26)33)10-20(28(32)37-22-5-3-4-8-35-22)24-15-6-7-16(9-15)25(24)23-14(2)27(31)38-30(23)34/h13-26H,3-12H2,1-2H3.

What are the key properties of oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?

oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 528.64 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 23531122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).