(4R,4aR)-4-[(Z)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol
PubChem CID: 5315416
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| Topological Polar Surface Area | 53.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,4aR)-4-[(Z)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SYQKBFKTJJPSSR-ISTGMHRISA-N |
| Fcsp3 | 0.6 |
| Logs | -3.939 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.942 |
| Compound Name | (4R,4aR)-4-[(Z)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.300403765217391 |
| Inchi | InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15-18,21-22H,1,5,9-10H2,2-4H3/b7-6-/t15-,16?,17?,18?,20+/m0/s1 |
| Smiles | C[C@]12CCCC(C1C(C(C(=C)[C@@H]2/C=C\C3=COC=C3)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients