methyl (E)-5-[(1S,2R,4aS,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID: 162877610
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-5-[(1S,2R,4aS,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAPLVECSZQBYTP-RMEQTXFOSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.693 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.523 |
| Compound Name | methyl (E)-5-[(1S,2R,4aS,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8317000000000005 |
| Inchi | InChI=1S/C21H34O3/c1-15(13-19(23)24-5)9-11-20(3)16(2)10-12-21(4)17(14-22)7-6-8-18(20)21/h7,13,16,18,22H,6,8-12,14H2,1-5H3/b15-13+/t16-,18-,20+,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC=C2CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients