(Q105310284)

English

[(1S,4aS,5R,7S,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4a-hydroxy-7-methyl-1,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl 3-phenylprop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

656.2316352 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,4aR,5R,7S,7aS)-4a-hydroxy-7-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₀O₁₆

0 references

canonical SMILES

O=C(OC1(C)CC(OC2OC(CO)C(O)C(O)C2O)C3(O)C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC=5C=CC=CC5

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isomeric SMILES

C[C@]1(OC(=O)/C=C\c2ccccc2)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12

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found in taxon

Rogeria adenophylla

1 reference

stated in

Iridoid glucosides from Rogeria adenophylla

Identifiers

InChI

InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7-/t15-,16-,17-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1

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InChIKey

WPZQAEXTOYWVAN-ZXNUQAKRSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105310284)

[(1S,4aS,5R,7S,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate

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