3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
PubChem CID: 518574
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| Compound Synonyms | Manool oxide, 19123-29-6, 3-Ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran, 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene, Manoyl oxide, 8.alpha.,13-Epoxylabd-14-ene, 3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromene #, SCHEMBL16984745, 1H-Naphtho[2,1-b]pyran,3-e, IGGWKHQYMAJOHK-UHFFFAOYSA-N, 3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromene, STK058712, AKOS000621408, AKOS022078851, Q67880189, 3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-OCTAHYDRO-1H-NAPHTHO[2,1-B]PYRAN |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C20H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGGWKHQYMAJOHK-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.776 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.829 |
| Compound Name | 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3109442 |
| Inchi | InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3 |
| Smiles | CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all