Basic information
- CAS
6790-63-2- Standard SMILES
Cc1cc2c(cc1Br)C1(C)CCC(C)C1(C)O2- InChIKey
AZMIIVUEOLBHBL-UHFFFAOYSA-N- Molecular formula
- C15H19BrO
- Average molar mass
- 295.21 g/mol
- Monoisotopic mass
- 294.06193
Overview
7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b]benzofuran has been reported in Laurencia okamurae with data available.
Names & identifiers
- Preferred name
- 7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b]benzofuran
- IUPAC
- 7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran
- English name
- Aplysin
- Molecular formula
- C15H19BrO
- Molecular weight
- 295.21
Names & synonyms
NSC305227CHEMBL1971985DTXSID20987263NCI60_0025777-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b]benzofuran11-bromo-2,5,6,10-tetramethyl-7-oxatricyclo[6.4.0.0?,?]dodeca-1(12),8,10-triene7-bromo-3,3a,6,8b-tetramethyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan(3S)-7-Bromo-2,3,3a,8b-tetrahydro-3,3abeta,6,8bbeta-tetramethyl-1H-cyclopenta[b]benzofuranAplysin(3S)-7-Bromo-2,3,3a,8b-tetrahydro-3,3aβ,6,8bβ-tetramethyl-1H-cyclopenta[b]benzofuran1H-Cyclopenta[b]benzofuran, 7-bromo-2,3,3a,8b-tetrahydro-3,3a,6,8b-tetramethyl-, (3S,3aS,8bS)-
Database identifiers
- CAS
6790-63-2- PubChem CID
- 99997
- DTXSID
DTXSID20987263- ChEMBL
CHEMBL1971985
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 85 · 85~86
- Boiling point
- 335.062 · 335.062±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.308 · 1.308±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- 3 · CHCl3, CCl4
- optical activity
- -85.427 · -85.427 (CHCl3)
- FDA UNII
- 22 IVP9VTM · J22IVP9VTM
Chemistry & industry
Applications
DescriptionAplysin, isolated from the sea hare Aplysia kurodai, is representative of a class of halogenated sesquiterpenoids, which exhibits antifeedant properties to protect the host mollusks from raptorial advances. The sterically congested structure of Aplysin, containing two consecutive quaternary carbon stereocenters, has attracted considerable synthetic interest.[2]
UsesAplysin is a brominated sesquiterpene with an isoprene backbone that exhibits hepatoprotective, immunomodulatory, and antitumor activities. Aplysin effectively prevents spontaneous pancreatic necrosis and inflammatory responses in NOD mice[1].
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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