Chemical ID: 7446175

CC(C)CCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2Cc5ccccc5
Chemical ID:
7446175
Name [?]:
1-benzyl-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-5-(3-isopentyloxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2Cc5ccccc5
InChi [?]:
InChI=1/C31H31NO6/c1-20(2)13-14-36-24-10-6-9-22(17-24)28-27(29(33)23-11-12-25-26(18-23)38-16-15-37-25)30(34)31(35)32(28)19-21-7-4-3-5-8-21/h3-12,17-18,20,28,33H,13-16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,36,35,37,9,34,38,10,8,17,18,4,5,24,23,12,21,32,2,33,11,16,7,19,20,14,13,15,27,29,31,26,28,30,6,25,22/E:(1,2)(4,5)(7,8)/rA:38cCCCCCOCCCCCCCCCCCCCCCOCCOOCOCONCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s15;s14;d27;s27;d29;s13s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H31NO6
All Atoms:69
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:11.5766
Area:724.754
Solvation:-6.54221
Coulombic:-69.8605
Bond Count [?]
All:42
Single:30
Double:12
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:513.581
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.66
LogP (Chemaxon):4.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue