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Chemical ID: 4927248
Chemical ID:
4927248
Name [?]:
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
SMILES [?]:
COc1ccc(cc1OC)CC2COC(=O)C2Cc3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,10,20,5,21,4,11,18,24,7,13,6,19,12,17,22,3,23,8,15,27,16,2,25,9,14/rA:27cCOCCCCCCOCCCCOCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.06273 |
Area: | 584.42 |
Solvation: | -9.54777 |
Coulombic: | -54.3402 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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