3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C26H34O5 — CID 54724861

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54724861) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

• Compound Name: 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
• PubChem CID: 54724861
• Molecular Formula: C26H34O5
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.24
• IUPAC Name: 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
• SMILES: COCCOCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
• InChI: InChI=1S/C26H34O5/c1-29-16-17-30-15-14-20-10-6-3-7-11-21-24(27)23(26(28)31-25(20)21)22(19-12-13-19)18-8-4-2-5-9-18/h2,4-5,8-9,19-20,22,27H,3,6-7,10-17H2,1H3
• InChIKey: HIAZUHHMARNILR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 68.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?

The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54724861) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?

The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is COCCOCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O.

What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?

The InChIKey is HIAZUHHMARNILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-29-16-17-30-15-14-20-10-6-3-7-11-21-24(27)23(26(28)31-25(20)21)22(19-12-13-19)18-8-4-2-5-9-18/h2,4-5,8-9,19-20,22,27H,3,6-7,10-17H2,1H3.

What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 426.55 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54724861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).