Molecule ID: 44191151

IUPAC Name: 2-[(1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dienyl]-6-hydroxybenzaldehyde

Description: The molecule is a member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has a role as a fungal metabolite. It is a heptaketide, a member of benzaldehydes, a homoallylic alcohol, a member of phenols, a secondary allylic alcohol and a triol.

SMILES: C[C@H](O)[C@H](O)/C=C/C=C/c1cccc(O)c1C=O

SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=O]

InChI: InChI=1S/C14H16O4/c1-10(16)13(17)7-3-2-5-11-6-4-8-14(18)12(11)9-15/h2-10,13,16-18H,1H3/b5-2+,7-3+/t10-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 1.8