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Chemical ID: 7454535

CCCCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2CCCOC

Chemical ID:

7454535

Name [?]:

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

SMILES [?]:

CCCCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2CCCOC

InChi [?]:

InChI=1/C27H31NO7/c1-3-4-13-33-20-8-5-7-18(16-20)24-23(26(30)27(31)28(24)11-6-12-32-2)25(29)19-9-10-21-22(17-19)35-15-14-34-21/h5,7-10,16-17,24,29H,3-4,6,11-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,35,2,3,8,32,9,7,16,17,31,33,4,23,22,11,20,10,15,6,18,19,13,12,14,26,28,30,25,27,29,34,5,24,21/rA:35cCCCCOCCCCCCCCCCCCCCCOCCOOCOCONCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s14;s13;d26;s26;d28;s12s28;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁NO₇
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.61971
Area:	708.495
Solvation:	-8.09266
Coulombic:	-75.0741

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.538
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.61
LogP (Chemaxon):	1.93

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

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Chemical Mix	Source	External ID	Descriptor	Value