ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7699218

Chemical ID:

7699218

Name [?]:

None

SMILES [?]:

COc1cc(c(cc1OC)OC)C(=O)Oc2ccccc2

InChi [?]:

InChI=1/C16H16O5/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)21-11-7-5-4-6-8-11/h4-10H,1-3H3

InChi Info:

AuxInfo=1/0/N:12,1,10,19,18,20,17,21,4,7,16,5,6,3,8,13,14,11,2,9,15/E:(5,6)(7,8)/rA:21nCOCCCCCCOCOCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆O₅
All Atoms:	37
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	5.51429
Area:	481.711
Solvation:	-6.52848
Coulombic:	-39.8654

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.0
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value