(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
PubChem CID: 5319391
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C21H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSVFHUPTMSJXTL-MRNPHLECSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -5.762 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.823 |
| Compound Name | (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9268512782608695 |
| Inchi | InChI=1S/C21H30O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h8-9,12-13,16,22H,7,10-11H2,1-6H3/t16?,21-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C=CC3[C@@]2(CCCC3(C)C)C)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients