(1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate
PubChem CID: 10860539
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| Compound Synonyms | 59742-11-9, (1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate, [(1S,8S,9S,10S,13R)-6,9,10-Trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate, CHEBI:69896, AKOS040762606, Q27138240, 1??,10??-Epoxy-6??-isobutyryloxy-9-oxofuranoeremophilane |
|---|---|
| Topological Polar Surface Area | 69.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,8S,9S,10S,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNPQEVZAOIQRLM-MFLGIWNWSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -5.473 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.75 |
| Compound Name | (1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0683218666666665 |
| Inchi | InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3([C@@]1([C@@H](C4=C(C3=O)OC=C4C)OC(=O)C(C)C)C)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients