methyl 2-[(2R,3R,4aR,5R,8aS)-3-acetyloxy-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID: 163089612
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-[(2R,3R,4aR,5R,8aS)-3-acetyloxy-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNQCIRWNUNNIAF-ORDFZIBCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.514 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.631 |
| Compound Name | methyl 2-[(2R,3R,4aR,5R,8aS)-3-acetyloxy-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8381862 |
| Inchi | InChI=1S/C18H26O5/c1-10-6-7-16(20)18(4)9-15(23-12(3)19)13(8-14(10)18)11(2)17(21)22-5/h6,13-16,20H,2,7-9H2,1,3-5H3/t13-,14+,15-,16-,18-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1C[C@@H]([C@@H](C2)OC(=O)C)C(=C)C(=O)OC)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients