ChemDB: Chemical Search
Download
Chemical ID: 5159244
Chemical ID:
5159244
Name [?]:
3-benzylidene-3a,4,5,6,7,7a-hexahydroisobenzofuran-1-one
SMILES [?]:
c1ccc(cc1)C=C2C3CCCCC3C(=O)O2
InChi [?]:
InChI=1/C15H16O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,12,3,5,10,13,7,4,9,14,8,15,16,17/E:(2,3)(6,7)/rA:17cCCCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;s11;s12;s9s13;s14;d15;s8s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.52889 |
Area: | 389.287 |
Solvation: | -2.20329 |
Coulombic: | -19.5814 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 228.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.64 |
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 |
---|