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Chemical ID: 7445096

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

Chemical ID:

7445096

Name [?]:

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

SMILES [?]:

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

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/h7-10,15-16,24,29H,4-6,11-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,36,2,11,33,6,17,5,18,32,34,24,23,8,21,7,16,4,19,9,20,14,13,15,27,29,31,26,28,30,35,3,10,25,22/rA:36cCCOCCCCCCOCCCCCCCCCCCOCCOOCOCONCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s15;s14;d27;s27;d29;s13s29;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁NO₈
All Atoms:	67
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	7.80263
Area:	722.878
Solvation:	-10.2693
Coulombic:	-80.498

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.537
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.75
LogP (Chemaxon):	1.16

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