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Chemical ID: 5860588
Chemical ID:
5860588
Name [?]:
methyl 2-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxybenzoate
SMILES [?]:
CC(=O)OCC1C(C(C(C(O1)Oc2ccccc2C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChi [?]:
InChI=1/C22H26O12/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16-9-7-6-8-15(16)21(27)28-5/h6-9,17-20,22H,10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,30,26,22,16,15,17,14,5,2,32,28,24,18,13,6,7,8,9,19,10,3,33,29,25,20,21,4,31,27,23,12,11/rA:34cCCOOCCCCCCOOCCCCCCCOOCOCOCOCOCOCOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s6s10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;s21;s9;s23;d24;s24;s8;s27;d28;s28;s7;s31;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26O12 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.07999 |
Area: | 701.006 |
Solvation: | -9.44517 |
Coulombic: | -104.393 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 12 |
XLogP: | 1.92 |
LogP (Chemaxon): | 0.36 |
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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