Linderene acetate
PubChem CID: 497204
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| Compound Synonyms | Linderene acetate, 26146-28-1, [(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate, Lindeneyl acetate, ((1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo(7.4.0.03,7.010,12)trideca-3(7),4-dien-2-yl) acetate, LINDENENYL ACETATE, HY-N6902, [dimethyl(methylene)[?]yl] acetate, AKOS040761987, DA-64982, MS-23866, CS-0100514, D85097, (1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.0(3),?.0(1)?,(1)(2)]trideca-3(7),4-dien-2-yl acetate, (4R,4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4,4a,5,5a,6,6a,6b,7-octahydrocyclopropa[2,3]indeno[5,6-b]furan-4-yl acetate, Cycloprop[2,3]indeno[5,6-b]furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, acetate, (4R,4aS,5aS,6aR,6bS)- |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICLTVELXFUIGLS-FBHBFLDISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.395 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.401 |
| Compound Name | Linderene acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2951328 |
| Inchi | InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15-,16+,17+/m1/s1 |
| Smiles | CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients