(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 162956324
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHBNWBMJJWMICH-KMJHBWPFSA-N |
| Fcsp3 | 0.85 |
| Logs | -0.048 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.631 |
| Compound Name | (1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4611318 |
| Inchi | InChI=1S/C20H34O3/c1-14(10-13-21)9-12-19(3)15(2)7-8-17-16(19)6-5-11-20(17,4)18(22)23/h8,14-16,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,16-,19-,20-/m1/s1 |
| Smiles | C[C@H]1CC=C2[C@H]([C@]1(C)CC[C@@H](C)CCO)CCC[C@@]2(C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xeranthemum Cylindraceum (Plant) Rel Props:Source_db:cmaup_ingredients