((1S,5R,6S)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl benzoate
PubChem CID: 10571940
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| Compound Synonyms | ZEYLENONE, 193410-84-3, ((1S,5R,6S)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl benzoate, [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate, (4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one, [(1S,5R,6S)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate, CHEMBL4468212, DTXSID90441923, HY-N2051, AKOS016010697, DA-59271, MS-26261, CS-0018540, 5-[(Benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CC(CC(C)C2CCCCC2)CCC1C)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))))))OC[C@@]O)C=O)C=C[C@H][C@@H]6O))OC=O)cccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC(OC(O)C2CCCCC2)CC1COC(O)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18O7 |
| Scaffold Graph Node Bond Level | O=C(OCC1CC(OC(=O)c2ccccc2)C=CC1=O)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUNZIGRBVXAOSR-PLMTUMEDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.188 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.127 |
| Synonyms | zeylenone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=CC, CO, cC(=O)OC |
| Compound Name | ((1S,5R,6S)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.237624457142858 |
| Inchi | InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H](C=CC2=O)OC(=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Reference:ISBN:9788171360536