(3S,3aS,4S,5R,7aR)-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodanyl-ethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-4,5-bis(oxidanyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1-one

Systemtic Name: (3S,3aS,4S,5R,7aR)-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodanyl-ethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-4,5-bis(oxidanyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1-one Openeye Name: (3S,3aS,4S,5R,7aR)-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodo-ethyl]-4,5-dihydroxy-7a-[(4-methoxyphenyl)methoxy]-3-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1-one CAS Name: (3S,3aS,4S,5R,7aR)-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-4,5-dihydroxy-7a-[(4-methoxyphenyl)methoxy]-3-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1-one IUPAC Name: (3S,3aS,4S,5R,7aR)-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-4,5-dihydroxy-7a-[(4-methoxyphenyl)methoxy]-3-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1-one Traditional Name: (3S,3aS,4S,5R,7aR)-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodo-ethyl]-4,5-dihydroxy-3-methyl-7a-p-anisyloxy-4,5,6,7-tetrahydro-3aH-isobenzofuran-1-one Formula: C22H29IO8 MolecularWeight: 548.36533

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2C(C(CCC2(C(=O)O1)OCC3=CC=C(C=C3)OC)O)O)C(CC4OCCO4)I

Isomeric SMILES

C[C@]1([C@H]2[C@@H]([C@@H](CC[C@@]2(C(=O)O1)OCC3=CC=C(C=C3)OC)O)O)[C@@H](CC4OCCO4)I

InChI

InChI=1S/C22H29IO8/c1-21(16(23)11-17-28-9-10-29-17)19-18(25)15(24)7-8-22(19,20(26)31-21)30-12-13-3-5-14(27-2)6-4-13/h3-6,15-19,24-25H,7-12H2,1-2H3/t15-,16-,18-,19-,21-,22-/m1/s1