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Chemical ID: 5758575
Chemical ID:
5758575
Name [?]:
[7-acetoxy-2-(3,4-diacetoxyphenyl)-5-hydroxy-4-oxo-chroman-3-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc(cc1OC(=O)C)C2C(C(=O)c3c(cc(cc3O2)OC(=O)C)O)OC(=O)C
InChi [?]:
InChI=1/C23H20O11/c1-10(24)30-15-8-16(28)20-19(9-15)34-22(23(21(20)29)33-13(4)27)14-5-6-17(31-11(2)25)18(7-14)32-12(3)26/h5-9,22-23,28H,1-4H3
InChi Info:
AuxInfo=1/0/N:29,1,14,34,7,6,9,21,23,27,2,12,32,8,22,20,5,10,24,19,17,15,16,28,3,13,33,30,18,26,4,11,31,25/rA:34cCCOOCCCCCCOCOCCCCOCCCCCCOOCOCOOCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s8;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s15s24;s22;s26;d27;s27;s20;s16;s31;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20O11 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.95762 |
Area: | 690.418 |
Solvation: | -7.30283 |
Coulombic: | -100.431 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 472.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 1.87 |
LogP (Chemaxon): | 1.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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