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Chemical ID: 6047480
Chemical ID:
6047480
Name [?]:
(3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl)methyl benzoate
SMILES [?]:
c1ccc(cc1)C(=O)OCC2C(C(C(C(O2)O)OC(=O)c3ccccc3)OC(=O)c4ccccc4)OC(=O)c5ccccc5
InChi [?]:
InChI=1/C34H28O10/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,39H,21H2
InChi Info:
AuxInfo=1/0/N:1,42,33,24,2,6,41,43,32,34,23,25,3,5,40,44,31,35,22,26,10,4,39,30,21,11,12,13,14,7,37,28,19,15,8,38,29,20,17,9,16,36,27,18/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:44cCCCCCCCOOCCCCCCOOOCOCCCCCCOCOCCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;s11s15;s15;s14;s18;d19;s19;s21;d22;s23;d24;d21s25;s13;s27;d28;s28;s30;d31;s32;d33;d30s34;s12;s36;d37;s37;s39;d40;s41;d42;d39s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H28O10 |
All Atoms: | 44 |
Heavy Atoms: | 44 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 14.2953 |
Area: | 843.416 |
Solvation: | -6.79006 |
Coulombic: | -111.025 |
Bond Count [?]
All: | 48 |
Single: | 32 |
Double: | 16 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 596.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 6.41 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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