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Chemical ID: 4890004
Chemical ID:
4890004
Name [?]:
5-(3,4-diethoxyphenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C27H31NO8/c1-4-33-19-9-7-17(15-21(19)34-5-2)24-23(26(30)27(31)28(24)11-6-12-32-3)25(29)18-8-10-20-22(16-18)36-14-13-35-20/h7-10,15-16,24,30H,4-6,11-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,23,2,11,20,6,28,5,29,19,21,35,34,8,32,7,27,4,30,9,31,14,13,25,15,16,18,26,24,17,22,3,10,36,33/rA:36cCCOCCCCCCOCCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.4558 |
Area: | 760.502 |
Solvation: | -10.5567 |
Coulombic: | -79.3387 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.39 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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