2-[(1aS,3S,4aR,5R,8aR)-4a,5-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]prop-2-enoic acid
PubChem CID: 101615551
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| Topological Polar Surface Area | 66.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1aS,3S,4aR,5R,8aR)-4a,5-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTOUNUZARCNPNR-ROUNMYMPSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.543 |
| Compound Name | 2-[(1aS,3S,4aR,5R,8aR)-4a,5-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3107909999999996 |
| Inchi | InChI=1S/C15H18O4/c1-8(13(17)18)10-6-12-15(19-12)5-4-11(16)9(2)14(15,3)7-10/h4-5,9-10,12H,1,6-7H2,2-3H3,(H,17,18)/t9-,10+,12-,14+,15-/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C[C@@]23[C@@]1(C[C@@H](C[C@@H]2O3)C(=C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients