methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 162895699
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C21H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYJKGKPQXWDIQP-PMNQLKLBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.236 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.572 |
| Compound Name | methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.277407 |
| Inchi | InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20-,21+/m1/s1 |
| Smiles | C/C(=C/C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients