(3S,3aS,6S,7S,7aS)-6-Ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-2(3H)-benzofuranone
PubChem CID: 11160662
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 23527-07-3, (3S,3aS,6S,7S,7aS)-6-Ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-2(3H)-benzofuranone, SCHEMBL4998367, DTXSID401121946 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMNJALUUIMXUQQ-DKBOKBLXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.922 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.514 |
| Compound Name | (3S,3aS,6S,7S,7aS)-6-Ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-2(3H)-benzofuranone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9077017999999994 |
| Inchi | InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12+,13-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@]([C@@H]([C@H]2OC1=O)C(=C)C)(C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Neopulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients