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Chemical ID: 6883834
Chemical ID:
6883834
Name [?]:
[3-(2,5-dimethylphenoxy)-4-oxo-chromen-7-yl] 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)occ(c3=O)Oc4cc(ccc4C)C
InChi [?]:
InChI=1/C30H30O6/c1-4-5-6-7-16-33-23-12-10-22(11-13-23)30(32)35-24-14-15-25-27(18-24)34-19-28(29(25)31)36-26-17-20(2)8-9-21(26)3/h8-15,17-19H,4-7,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,35,2,3,4,5,32,33,10,12,9,13,18,19,6,30,22,24,31,34,11,8,17,20,29,21,25,26,14,27,15,7,23,16,28/E:(10,11)(12,13)/rA:36nCCCCCCOCCCCCCCOOCCCCCCOCCCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s20s25;d26;s25;s28;s29;d30;s31;d32;d29s33;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30O6 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7608 |
Area: | 776.608 |
Solvation: | -4.65438 |
Coulombic: | -53.9203 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 8.05 |
LogP (Chemaxon): | 7.51 |
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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