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Chemical ID: 6497981

Chemical ID:

6497981

Name [?]:

phenyl-(4-phenyl-2,6-dioxabicyclo[5.4.0]undeca-3,8,10,12-tetraen-5-yl)-methanone

SMILES [?]:

c1ccc(cc1)C2=COc3ccccc3OC2C(=O)c4ccccc4

InChi [?]:

InChI=1/C22H16O3/c23-21(17-11-5-2-6-12-17)22-18(16-9-3-1-4-10-16)15-24-19-13-7-8-14-20(19)25-22/h1-15,22H

InChi Info:

AuxInfo=1/0/N:1,23,2,6,22,24,12,13,3,5,21,25,11,14,8,4,20,7,10,15,18,17,19,9,16/E:(3,4)(5,6)(9,10)(11,12)/rA:25cCCCCCCCCOCCCCCCOCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s10;d11;s12;d13;d10s14;s15;s7s16;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	9.56106
Area:	504.588
Solvation:	-3.05365
Coulombic:	-29.8467

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.361
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.8
LogP (Chemaxon):	4.38

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