[(2S,3S,4aS,8R,8aS)-3-hydroxy-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: 10893376
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3S,4aS,8R,8aS)-3-hydroxy-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 | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEEBXCYCZYWRJT-KPCHNIOPSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.596 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.313 |
| Compound Name | [(2S,3S,4aS,8R,8aS)-3-hydroxy-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 | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9721682000000005 |
| Inchi | InChI=1S/C22H34O3/c1-8-14(2)9-11-17-15(3)10-12-19-21(5,6)20(24)18(25-16(4)23)13-22(17,19)7/h8-9,17-20,24H,1,3,10-13H2,2,4-7H3/b14-9-/t17-,18+,19-,20-,22+/m1/s1 |
| Smiles | C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)OC(=O)C)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Oblongifolius (Plant) Rel Props:Source_db:cmaup_ingredients