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Chemical ID: 7443097
Chemical ID:
7443097
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-5-(3-isopentyloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2CCOC
InChi [?]:
InChI=1/C27H31NO7/c1-17(2)9-11-33-20-6-4-5-18(15-20)24-23(26(30)27(31)28(24)10-12-32-3)25(29)19-7-8-21-22(16-19)35-14-13-34-21/h4-8,15-17,24,29H,9-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,35,9,10,8,17,18,4,32,5,33,24,23,12,21,2,11,16,7,19,20,14,13,15,27,29,31,26,28,30,34,6,25,22/E:(1,2)/rA:35cCCCCCOCCCCCCCCCCCCCCCOCCOOCOCONCCOC/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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO7 |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.92362 |
Area: | 687.561 |
Solvation: | -7.2654 |
Coulombic: | -76.0042 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.76 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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