2-Butenoic acid, 2-methyl-, (2aR,3S,5aR,9bR,9cS)-2a,3,4,5,5a,6,9b,9c-octahydro-9,9c-dimethyl-2-oxo-2H-naphtho[1,8-bc:3,2-ba(2)]difuran-3-yl ester, (2Z)-
PubChem CID: 14414462
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| Compound Synonyms | DTXSID801100348, 2-Butenoic acid, 2-methyl-, (2aR,3S,5aR,9bR,9cS)-2a,3,4,5,5a,6,9b,9c-octahydro-9,9c-dimethyl-2-oxo-2H-naphtho[1,8-bc:3,2-ba(2)]difuran-3-yl ester, (2Z)-, 70094-82-5 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,8R,11S,12R,15S)-3,15-dimethyl-13-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-11-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDGQYVICUGZAQD-NUXKTDFDSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-Butenoic acid, 2-methyl-, (2aR,3S,5aR,9bR,9cS)-2a,3,4,5,5a,6,9b,9c-octahydro-9,9c-dimethyl-2-oxo-2H-naphtho[1,8-bc:3,2-ba(2)]difuran-3-yl ester, (2Z)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0925234 |
| Inchi | InChI=1S/C20H24O5/c1-5-10(2)18(21)24-13-7-6-12-8-14-15(11(3)9-23-14)17-20(12,4)16(13)19(22)25-17/h5,9,12-13,16-17H,6-8H2,1-4H3/b10-5-/t12-,13+,16-,17+,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2CC3=C([C@H]4[C@@]2([C@H]1C(=O)O4)C)C(=CO3)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients