Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)-
PubChem CID: 627188
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| Compound Synonyms | MFLORYHKYXIQMH-UHFFFAOYSA-N, 12-Methoxyabieta-8,11,13-triene #, Podocarpa-8,11,13-triene, 13-isopropyl-12-methoxy-, Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)- |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C21H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFLORYHKYXIQMH-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.913 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.475 |
| Compound Name | Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 300.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2080313818181825 |
| Inchi | InChI=1S/C21H32O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h12-14,19H,7-11H2,1-6H3 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients