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Chemical ID: 7029543

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4

Chemical ID:

7029543

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C25H27NO7/c1-3-31-18-8-5-16(6-9-18)22-21(24(28)25(29)26(22)11-4-12-30-2)23(27)17-7-10-19-20(15-17)33-14-13-32-19/h5-10,15,22,28H,3-4,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,17,6,8,25,5,9,26,16,18,32,31,29,7,24,4,27,28,11,10,22,12,13,15,23,21,14,19,3,33,30/E:(5,6)(8,9)/rA:33cCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇NO₇
All Atoms:	60
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.16475
Area:	703.105
Solvation:	-8.41287
Coulombic:	-73.1218

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.484
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.32
LogP (Chemaxon):	1.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value