[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID: 11024023
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| Compound Synonyms | CHEMBL502677 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C22H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FURHYCBPWRCHKE-AVUJTOBSSA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 330.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4903744 |
| Inchi | InChI=1S/C22H34O2/c1-8-15(2)9-11-19-16(3)10-12-20-21(5,6)13-18(24-17(4)23)14-22(19,20)7/h8-9,18-20H,1,3,10-14H2,2,4-7H3/b15-9-/t18-,19-,20-,22+/m1/s1 |
| Smiles | C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H](CC2(C)C)OC(=O)C)C)/C=C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients