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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid , (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid , (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid , (1R,3S,4S,5S)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid , (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
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| Smiles: |
O=C(O[C@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
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| InChi : |
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1
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| InChi Key : |
InChIKey=CWVRJTMFETXNAD-KJOPMHRFSA-N
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| PubChem ID : |
12310830
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| Rotatable bond count : |
5
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
9
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Ionization potential : |
9.257360
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| Hydrogen bond donor count : |
6
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Electric dipole moment : |
8.620
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| XLogP : |
-0.7
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VDW volume : |
312.972583
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| Molecular weight : |
354.095082
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HOMO-LUMO gap : |
8.162000
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| Herb list : |
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| Refrences & Litretures: |
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