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Chemical ID: 4941981
Chemical ID:
4941981
Name [?]:
1-[1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone
SMILES [?]:
Cc1cc2cccc(c2c(c1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O
InChi [?]:
InChI=1/C19H22O8/c1-8-6-10-4-3-5-11(14(10)16(23)13(8)9(2)21)26-19-18(25)17(24)15(22)12(7-20)27-19/h3-6,12,15,17-20,22-25H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,6,5,7,3,23,2,12,4,8,21,11,9,20,10,19,18,17,24,13,25,15,26,27,16,22/rA:27cCCCCCCCCCCCCOCOOCCCCCOCOOOO/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;d12;s12;s10;s8;s16;s17;s18;s19;s20;s17s21;s21;s23;s20;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O8 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 4.46063 |
Area: | 546.901 |
Solvation: | -9.21189 |
Coulombic: | -106.884 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.373 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 8 |
XLogP: | 1.45 |
LogP (Chemaxon): | 1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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