3-O-methyl-isosecotanapartholide
PubChem CID: 70697791
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| Compound Synonyms | 3-O-methyl-isosecotanapartholide, (4S,5S)-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one, CHEMBL4540683, CHEBI:66090, DTXSID201108544, Q27134604, (4S,5S)-Dihydro-5-[(3S)-3-methoxy-2-methyl-5-oxo-1-cyclopenten-1-yl]-3-methylene-4-(3-oxobutyl)-2(3H)-furanone, 128286-96-4 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5S)-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMBVLYVGHGDKHO-WHOFXGATSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.478 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.138 |
| Compound Name | 3-O-methyl-isosecotanapartholide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3539522 |
| Inchi | InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13-,15-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@@H]1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all