Hyperlactone D
PubChem CID: 46883484
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| Compound Synonyms | hyperlactone D, (4R)-4-ethenyl-3-((Z)-3-hydroxy-3-phenylprop-2-enoyl)-4-methyloxolan-2-one, (4R)-4-ethenyl-3-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-4-methyloxolan-2-one, CHEMBL1081692 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4R)-4-ethenyl-3-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-4-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYWQVHNVGPYUQH-SPMOTUBNSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.792 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.125 |
| Compound Name | Hyperlactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5589600000000003 |
| Inchi | InChI=1S/C16H16O4/c1-3-16(2)10-20-15(19)14(16)13(18)9-12(17)11-7-5-4-6-8-11/h3-9,14,17H,1,10H2,2H3/b12-9-/t14?,16-/m0/s1 |
| Smiles | C[C@@]1(COC(=O)C1C(=O)/C=C(/C2=CC=CC=C2)\O)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all