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Chemical ID: 7446175
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
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Experimental Annotations
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Descriptor Annotations
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