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Chemical ID: 7029571

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)OCC=C

Chemical ID:

7029571

Name [?]:

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

SMILES [?]:

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)OCC=C

InChi [?]:

InChI=1/C26H27NO7/c1-3-12-32-19-8-5-17(6-9-19)23-22(25(29)26(30)27(23)11-4-13-31-2)24(28)18-7-10-20-21(16-18)34-15-14-33-20/h3,5-10,16,23,29H,1,4,11-15H2,2H3

InChi Info:

AuxInfo=1/0/N:34,1,33,4,26,30,16,27,29,17,5,32,3,23,22,20,25,15,28,18,19,8,7,13,9,10,6,14,12,11,2,31,24,21/E:(5,6)(8,9)/rA:34cCOCCCNCCCCOOCOCCCCCCOCCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7;s25;d26;s27;d28;d25s29;s28;s31;s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇NO₇
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	9.62177
Area:	724.974
Solvation:	-8.50257
Coulombic:	-74.8241

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.495
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.52
LogP (Chemaxon):	1.92

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