(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 21635785
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJXLWXJYJCBHME-IDCNUPLLSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.285 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.798 |
| Compound Name | (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.368948199999999 |
| Inchi | InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15+,17+,18-/m0/s1 |
| Smiles | CC(=O)CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients