methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(3R)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 162968951
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(3R)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPQMVASLVXEISM-XAVVYEHISA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.81 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.208 |
| Compound Name | methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(3R)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.589300000000001 |
| Inchi | InChI=1S/C21H34O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h14-15,17-18H,2,6-13H2,1,3-5H3/t15-,17-,18-,20-,21+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)CC=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients