(Z)-5-[(1S,4aS,7R,8aS)-7-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID: 14108838
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-5-[(1S,4aS,7R,8aS)-7-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMWOMELLRUSCGH-GASUILBMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.198 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.049 |
| Compound Name | (Z)-5-[(1S,4aS,7R,8aS)-7-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.036862 |
| Inchi | InChI=1S/C22H34O4/c1-14(11-20(24)25)7-9-18-15(2)8-10-19-21(4,5)12-17(26-16(3)23)13-22(18,19)6/h11,17-19H,2,7-10,12-13H2,1,3-6H3,(H,24,25)/b14-11-/t17-,18+,19+,22-/m1/s1 |
| Smiles | C/C(=C/C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(C[C@@H](CC2(C)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients