Pipoxide chlorohydrin
PubChem CID: 100854335
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| Compound Synonyms | Pipoxide chlorohydrin, [(1S,2S,5R,6S)-5-benzoyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate, AKOS040763184 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))))))OC[C@@]O)[C@@H]Cl)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 | OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,5R,6S)-5-benzoyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H19ClO6 |
| Scaffold Graph Node Bond Level | O=C(OCC1CC=CC(OC(=O)c2ccccc2)C1)c1ccccc1 |
| Inchi Key | OZXFMXVSIMKHPG-OEMYIYORSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pipoxide chlorohydrin |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CCl, CO, cC(=O)OC |
| Compound Name | Pipoxide chlorohydrin |
| Exact Mass | 402.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.087 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H19ClO6/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-,17+,18+,21-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[C@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)Cl)O |
| 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 Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Piper Hookeri (Plant) Rel Props:Reference:ISBN:9788185042084