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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
[(3S,3aR,4R,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate , 2-(4-hydroxyphenyl)acetic acid [(3S,3aR,4R,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester , [(3S,3aR,4R,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-bis(oxidanylidene)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)ethanoate , 2-(4-hydroxyphenyl)acetic acid [(3S,3aR,4R,9aS,9bR)-2,7-diketo-3,6-dimethyl-9-methylol-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester
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| Smiles: |
OCC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)Cc1ccc(cc1)O
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| InChi : |
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17+,20+,21-,22-/m0/s1
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| InChi Key : |
InChIKey=ICJJPTZLMALYBH-XRQYPSCPSA-N
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| PubChem ID : |
102533070
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| Rotatable bond count : |
5
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
7
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Ionization potential : |
9.220884
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| Hydrogen bond donor count : |
2
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Electric dipole moment : |
4.190
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| XLogP : |
-0.421
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VDW volume : |
386.478188
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| Molecular weight : |
412.152203
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HOMO-LUMO gap : |
8.785000
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| Herb list : |
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| Refrences & Litretures: |
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