Aplysinolide

HCID 180484

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Basic information

CAS: 129138-54-1
Standard SMILES: COc1c(Br)cc2c(c1Br)OC(=O)C2=C(C)C
InChIKey: IPLSHQKIQOKXJD-UHFFFAOYSA-N
Molecular formula: C12H10Br2O3
Average molar mass: 362.01 g/mol
Monoisotopic mass: 359.89967

Names & identifiers

Preferred name: Aplysinolide
IUPAC: 5,7-dibromo-6-methoxy-3-propan-2-ylidene-1-benzofuran-2-one

Names & synonyms

aplysinolide129138-54-1DTXSID801560792(3H)-Benzofuranone, 5,7-dibromo-6-methoxy-3-(1-methylethylidene)-RefChem:113455DTXCID60785705,7-dibromo-6-methoxy-3-propan-2-ylidene-1-benzofuran-2-oneCHEMBL4656625,7-Dibromo-6-methoxy-3-(propan-2-ylidene)-1-benzofuran-2(3H)-one

Database identifiers

CAS: 129138-54-1
PubChem CID: 180484
DTXSID: DTXSID80156079
ChEMBL: CHEMBL465662

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 363

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