(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
PubChem CID: 16744448
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1081151, (4'S)-[(1R)-1,5-dimethylhex-4-enyl]-4'-dimethyl-phenyl-4'-vinyl-spiro[[?]-[?],3'-tetrahydrofuran]-2'-dione, AKOS015968661 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C31H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPOOJUSGIAKESV-DPWIXMIVSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -5.856 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.471 |
| Compound Name | (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.684231342857145 |
| Inchi | InChI=1S/C31H38O4/c1-7-29(6)18-34-28(33)31(29)27(32)26-24-23(20(4)13-11-12-19(2)3)17-16-21(5)25(24)30(26,35-31)22-14-9-8-10-15-22/h7-10,12,14-16,20,23-26H,1,11,13,17-18H2,2-6H3/t20-,23+,24+,25-,26+,29+,30+,31+/m1/s1 |
| Smiles | CC1=CC[C@H]([C@H]2[C@@H]1[C@]3([C@@H]2C(=O)[C@]4(O3)C(=O)OC[C@]4(C)C=C)C5=CC=CC=C5)[C@H](C)CCC=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients