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Chemical ID: 7085493

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccccc4

Chemical ID:

7085493

Name [?]:

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

SMILES [?]:

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccccc4

InChi [?]:

InChI=1/C23H23NO6/c1-28-11-5-10-24-20(15-6-3-2-4-7-15)19(22(26)23(24)27)21(25)16-8-9-17-18(14-16)30-13-12-29-17/h2-4,6-9,14,20,26H,5,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,4,26,30,16,17,5,3,23,22,20,25,15,18,19,8,7,13,9,10,6,14,12,11,2,24,21/E:(3,4)(6,7)/rA:30cCOCCCNCCCCOOCOCCCCCCOCCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃NO₆
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.9229
Area:	636.614
Solvation:	-6.99245
Coulombic:	-66.8638

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.432
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.99
LogP (Chemaxon):	1.43

Name Annotations

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

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