(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 162891447
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AIXFHEQYDFHUMC-SPPOGVHBSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.031 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.646 |
| Compound Name | (4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.860794437037037 |
| Inchi | InChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients