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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate , 3-methyl-2-butenoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methylpent-3-enyl] ester , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate , [(1S)-1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] 3-methylbut-2-enoate , 3-methylbut-2-enoic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
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| Smiles: |
CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C
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| InChi : |
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1
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| InChi Key : |
InChIKey=BATBOVZTQBLKIL-KRWDZBQOSA-N
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| PubChem ID : |
442720
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| Rotatable bond count : |
6
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
6
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Ionization potential : |
9.016246
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| Hydrogen bond donor count : |
2
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Electric dipole moment : |
2.710
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| XLogP : |
2.343
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VDW volume : |
365.17245
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| Molecular weight : |
370.141638
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HOMO-LUMO gap : |
7.224000
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| Herb list : |
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| Refrences & Litretures: |
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