3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C24H23BrO3 — CID 142038133

About 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038133) has the molecular formula C24H23BrO3 and a molecular weight of 439.35 g/mol. Its IUPAC name is 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

• Compound Name: 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
• PubChem CID: 142038133
• Molecular Formula: C24H23BrO3
• Molecular Weight: 439.35 g/mol
• Exact Mass: 438.08
• IUPAC Name: 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(OC/C=C/c3ccccc3)c(Br)c2)C1
• InChI: InChI=1S/C24H23BrO3/c1-17-12-20-16-28-23(26)24(20,14-17)15-19-9-10-22(21(25)13-19)27-11-5-8-18-6-3-2-4-7-18/h2-10,13,20H,1,11-12,14-16H2/b8-5+
• InChIKey: DFXDKQJPUSHKCQ-VMPITWQZSA-N
• XLogP: 5.59
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.35
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The IUPAC name of 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038133) is 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

What is the SMILES notation for 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The canonical SMILES for 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(OC/C=C/c3ccccc3)c(Br)c2)C1.

What is the InChIKey of 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The InChIKey is DFXDKQJPUSHKCQ-VMPITWQZSA-N. The full InChI is InChI=1S/C24H23BrO3/c1-17-12-20-16-28-23(26)24(20,14-17)15-19-9-10-22(21(25)13-19)27-11-5-8-18-6-3-2-4-7-18/h2-10,13,20H,1,11-12,14-16H2/b8-5+.

What are the key properties of 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 439.35 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).