Coryrutine

HCID 184367

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Basic information

CAS: 104736-02-9
Standard SMILES: COc1ccc2c(c1OC)C(=O)OC2(O)Cc1cc2c(cc1CCN(C)C)OCO2
InChIKey: KZIBQEOTBOACQA-UHFFFAOYSA-N
Molecular formula: C22H25NO7
Average molar mass: 415.4 g/mol
Monoisotopic mass: 415.16310214

Names & identifiers

Preferred name: Coryrutine
IUPAC: 3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methyl]-3-hydroxy-6,7-dimethoxy-2-benzofuran-1-one

Names & synonyms

104736-02-9CoryrutineSCHEMBL30100242DTXSID809091631(3H)-Isobenzofuranone,3-((6-(2-(dimethylamino)ethyl)-1,3-benzodioxol-5-yl)methyl)-3-hydroxy-6,7-dimethoxy-3-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-3-hydroxy-6,7-dimethoxy-2-benzofuran-1(3H)-onato(2-)3-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-3-hydroxy-6,7-dimethoxy-2-benzofuran-1(3H)-one

Database identifiers

CAS: 104736-02-9
PubChem CID: 184367
DTXSID: DTXSID80909163

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 86.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 30
Formal charge: 0
Complexity: 616

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