Chemical ID: 3967597

Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O)C(=O)OC2
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

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Descriptor Annotations

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