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Chemical ID: 5801505
Chemical ID:
5801505
Name [?]:
(4-hydroxy-5-methoxy-tetrahydrofuran-2-yl)methyl 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)OCC2CC(C(O2)OC)O
InChi [?]:
InChI=1/C14H18O5/c1-9-3-5-10(6-4-9)13(16)18-8-11-7-12(15)14(17-2)19-11/h3-6,11-12,14-15H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,3,7,4,6,13,11,2,5,12,14,8,15,19,9,17,10,16/E:(3,4)(5,6)/rA:19cCCCCCCCCOOCCCCCOOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;s14;s12s15;s15;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.56004 |
Area: | 474.39 |
Solvation: | -5.2997 |
Coulombic: | -53.9531 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 266.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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