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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
[(E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]allyl] 3-methylbutanoate , 3-methylbutanoic acid [(E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-3-[(3-methyl-1-oxobutoxy)methyl]-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enyl] ester , [(E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enyl] 3-methylbutanoate , [(E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enyl] 3-methylbutanoate , [(E)-3-[(2S,3R)-2-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enyl] 3-methylbutanoate , 3-methylbutyric acid [(E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(isovaleryloxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]allyl] ester
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| Smiles: |
COc1cc(/C=C/COC(=O)CC(C)C)cc2c1O[C@H](COC(=O)CC(C)C)[C@@H](O2)c1cc(OC)c(c(c1)OC)O
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| InChi : |
InChI=1S/C31H40O10/c1-18(2)11-27(32)38-10-8-9-20-13-24(37-7)31-25(14-20)40-30(26(41-31)17-39-28(33)12-19(3)4)21-15-22(35-5)29(34)23(16-21)36-6/h8-9,13-16,18-19,26,30,34H,10-12,17H2,1-7H3/b9-8+/t26-,30+/m1/s1
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| InChi Key : |
InChIKey=MPSNGYVSFQCISK-XLVKVLLLSA-N
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| PubChem ID : |
101956473
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| Rotatable bond count : |
15
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Rule of five : |
2
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| Hydrogen bond acceptor count : |
10
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Ionization potential : |
8.579128
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| Hydrogen bond donor count : |
1
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Electric dipole moment : |
5.872
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| XLogP : |
5.464
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VDW volume : |
550.036745
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| Molecular weight : |
572.262147
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HOMO-LUMO gap : |
8.482000
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| Herb list : |
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| Refrences & Litretures: |
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