Paeonilactone B
PubChem CID: 10375422
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| Compound Synonyms | Paeonilactone B, 98751-78-1, Paeonilactone-b, (+)-Paeonilactone, S6GK2A3EMD, (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione, (3aR,6S,7aR)-Tetrahydro-6-hydroxy-6-methyl-3-methylene-2,5(3H,4H)-benzofurandione, 2,5(3H,4H)-Benzofurandione, tetrahydro-6-hydroxy-6-methyl-3-methylene-, (3aR,6S,7aR)-, (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-octahydro-1-benzofuran-2,5-dione, (+)-paeonilactone B, UNII-S6GK2A3EMD, SCHEMBL8513390, CHEBI:81101, DTXSID501345684, HY-N3117, AKOS032948957, FS-8642, DA-68980, CS-0023295, C17455, Q27155057, 2,5(3H,4H)-Benzofurandione,tetrahydro-6-hydroxy-6-methyl-3-methylene-, (3aR,6S,7aR)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFSTVWDPRTWASK-XSSZXYGBSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Paeonilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0942523999999998 |
| Inchi | InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1 |
| Smiles | C[C@@]1(C[C@@H]2[C@H](CC1=O)C(=C)C(=O)O2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients