3-(2-methoxynaphthalen-1-yl)-3H-2-benzofuran-1-one hydrate

Systemtic Name: 3-(2-methoxynaphthalen-1-yl)-3H-2-benzofuran-1-one hydrate Openeye Name: 3-(2-methoxy-1-naphthyl)-3H-isobenzofuran-1-one hydrate CAS Name: 3-(2-methoxy-1-naphthalenyl)-3H-isobenzofuran-1-one hydrate IUPAC Name: 3-(2-methoxynaphthalen-1-yl)-3H-2-benzofuran-1-one hydrate Traditional Name: 3-(2-methoxy-1-naphthyl)phthalide hydrate Formula: C190H142O31 MolecularWeight: 2921.14188

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.O

Isomeric SMILES

COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.COC1=C(C2=CC=CC=C2C=C1)C3C4=CC=CC=C4C(=O)O3.O

InChI

InChI=1S/10C19H14O3.H2O/c10*1-21-16-11-10-12-6-2-3-7-13(12)17(16)18-14-8-4-5-9-15(14)19(20)22-18;/h10*2-11,18H,1H3;1H2