ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4568223

CCCc1cc2c(cc1OC(=O)c3cccs3)occ(c2=O)c4ccc5c(c4)OCCO5

Chemical ID:

4568223

Name [?]:

[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-4-oxo-6-propyl-chromen-7-yl] thiophene-2-carboxylate

SMILES [?]:

CCCc1cc2c(cc1OC(=O)c3cccs3)occ(c2=O)c4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C25H20O6S/c1-2-4-16-11-17-21(13-20(16)31-25(27)23-5-3-10-32-23)30-14-18(24(17)26)15-6-7-19-22(12-15)29-9-8-28-19/h3,5-7,10-14H,2,4,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,3,14,24,25,31,30,16,5,28,8,19,23,4,6,20,26,9,7,27,13,21,11,22,12,32,29,18,10,17/rA:32nCCCCCCCCCOCOCCCCSOCCCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;d13;s14;d15;s13s16;s7;s18;d19;s6s20;d21;s20;s23;d24;s25;d26;d23s27;s27;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀O₆S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8383
Area:	659.423
Solvation:	-4.64725
Coulombic:	-53.4252

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	448.489
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.94
LogP (Chemaxon):	5.08

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