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Chemical ID: 4773662
Chemical ID:
4773662
Name [?]:
[4,5-diacetoxy-2-(acetoxymethyl)-6-phenylsulfanyl-tetrahydropyran-3-yl] acetate
SMILES [?]:
CC(=O)OCC1C(C(C(C(O1)Sc2ccccc2)OC(=O)C)OC(=O)C)OC(=O)C
InChi [?]:
InChI=1/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,26,22,16,15,17,14,18,5,2,28,24,20,13,6,7,8,9,10,3,29,25,21,4,27,23,19,11,12/E:(6,7)(8,9)/rA:30cCCOOCCCCCCOSCCCCCCOCOCOCOCOCOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s6s10;s10;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s20;s8;s23;d24;s24;s7;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24O9S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 9.31348 |
Area: | 655.929 |
Solvation: | -7.08473 |
Coulombic: | -79.9064 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.25 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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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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