(3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 95790244
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| Topological Polar Surface Area | 90.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVPKRKMUIFIKAV-PUIHCZSXSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.841 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.175 |
| Compound Name | (3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6642218000000004 |
| Inchi | InChI=1S/C20H28O5/c1-13-3-7-20(12-21)16(18(23)24)9-15(22)10-17(20)19(13,2)6-4-14-5-8-25-11-14/h5,8-9,11,13,15,17,21-22H,3-4,6-7,10,12H2,1-2H3,(H,23,24)/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)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocotea Bullata (Plant) Rel Props:Source_db:cmaup_ingredients