(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID: 101412319
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULTPVZGRCYQODX-PWYOGPCMSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.512 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.632 |
| Compound Name | (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5255388 |
| Inchi | InChI=1S/C20H32O2/c1-6-15(2)8-9-17-19(4)12-7-11-18(3,14-21)16(19)10-13-20(17,5)22/h6,8,14,16-17,22H,1,7,9-13H2,2-5H3/b15-8-/t16-,17+,18+,19-,20+/m0/s1 |
| Smiles | C/C(=C/C[C@@H]1[C@]2(CCC[C@]([C@@H]2CC[C@@]1(C)O)(C)C=O)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Laricina (Plant) Rel Props:Source_db:cmaup_ingredients