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Chemical ID: 7438848

C=CCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2Cc5ccccc5

Chemical ID:

7438848

Name [?]:

5-(3-allyloxyphenyl)-1-benzyl-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-pyrrolidine-2,3-dione

SMILES [?]:

C=CCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2Cc5ccccc5

InChi [?]:

InChI=1/C29H25NO6/c1-2-13-34-22-10-6-9-20(16-22)26-25(27(31)21-11-12-23-24(17-21)36-15-14-35-23)28(32)29(33)30(26)18-19-7-4-3-5-8-19/h2-12,16-17,26,31H,1,13-15,18H2

InChi Info:

AuxInfo=1/0/N:1,2,34,33,35,7,32,36,8,6,15,16,3,22,21,10,19,30,31,9,14,5,17,18,12,11,13,25,27,29,24,26,28,4,23,20/E:(4,5)(7,8)/rA:36cCCCOCCCCCCCCCCCCCCCOCCOOCOCONCCCCCCC/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₅NO₆
All Atoms:	61
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1612
Area:	671.734
Solvation:	-6.63214
Coulombic:	-70.4913

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	483.512
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.41
LogP (Chemaxon):	3.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value