(3R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 101601930
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| Topological Polar Surface Area | 70.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVCXPQBVJROEEN-HJWRDXIDSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.813 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.414 |
| Compound Name | (3R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5191946666666665 |
| Inchi | InChI=1S/C20H28O4/c1-13-4-7-20(3)16(18(22)23)10-15(21)11-17(20)19(13,2)8-5-14-6-9-24-12-14/h6,9-10,12-13,15,17,21H,4-5,7-8,11H2,1-3H3,(H,22,23)/t13-,15+,17-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)C[C@H](C=C2C(=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients