Chemical ID: 4890004

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
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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