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Chemical ID: 3967597
Chemical ID:
3967597
Name [?]:
2-morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate
SMILES [?]:
Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O)C(=O)OC2
InChi [?]:
InChI=1/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:13,1,9,11,14,10,15,22,26,20,23,25,19,31,12,2,6,3,16,4,5,7,28,21,17,27,29,8,24,18,30/E:(8,9)(11,12)/rA:31nCCCCCCCOCCCCCCCCOOCCNCCOCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;w11;s12;s12;s14;s15;d16;s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s5;s4;d28;s28;s3s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31NO7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72671 |
Area: | 665.249 |
Solvation: | -7.90452 |
Coulombic: | -71.7211 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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