1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3alpha,4abeta,6aalpha,10abeta,10balpha)]-
PubChem CID: 6432583
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| Compound Synonyms | Manoyl oxide, 1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3.alpha.,4a.beta.,6a.alpha.,10a.beta.,10b.alpha.)]-, 8.alpha.,13-Epoxylabd-14-ene, 3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromene #, IGGWKHQYMAJOHK-FUODXZFOSA-N |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aS,10aR)-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-FUODXZFOSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.902 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.517 |
| Compound Name | 1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3alpha,4abeta,6aalpha,10abeta,10balpha)]- |
| 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/t15?,16?,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CCC2[C@@]3(CCCC(C3CC[C@@]2(O1)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