ChemDB: Chemical Search
Download
Chemical ID: 4555063
Chemical ID:
4555063
Name [?]:
2-[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-methyl-4-oxo-6-propyl-chromen-7-yl]oxyacetate
SMILES [?]:
CCCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c3ccc4c(c3)OCCO4)C
InChi [?]:
InChI=1/C23H22O7/c1-3-4-14-9-16-19(11-18(14)29-12-21(24)25)30-13(2)22(23(16)26)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,30,2,3,21,22,28,27,5,25,8,11,16,4,20,6,23,9,7,24,12,17,18,13,14,19,29,26,10,15/E:(24,25)/rA:30nCCCCCCCCCOCCOO-OCCCOCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s7;s15;d16;s6s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s27;s23s28;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21O7- |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.4663 |
Area: | 624.632 |
Solvation: | -47.0821 |
Coulombic: | -40.5315 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.74 |
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 |
---|