Chloromycorrhizinol A
PubChem CID: 10471056
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| Compound Synonyms | Chloromycorrhizinol A, 3,4-dichloro-2,8,8-trimethyl-6,7-dihydrofuro(3,2-h)chromene-5,7-diol, 3,4-dichloro-2,8,8-trimethyl-6,7-dihydrofuro[3,2-h]chromene-5,7-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Deep Smiles | OCCccOC6C)C)))coccc5cc9O))Cl)))Cl))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1COC2C(C1)CCC1CCOC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dichloro-2,8,8-trimethyl-6,7-dihydrofuro[3,2-h]chromene-5,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14Cl2O4 |
| Scaffold Graph Node Bond Level | c1cc2ccc3c(c2o1)OCCC3 |
| Inchi Key | UNADTNZSDVWGIK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | chloromycorrhizinol a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cCl, cO, cOC, coc |
| Compound Name | Chloromycorrhizinol A |
| Exact Mass | 316.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 317.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14Cl2O4/c1-5-9(15)8-10(16)11(18)6-4-7(17)14(2,3)20-12(6)13(8)19-5/h7,17-18H,4H2,1-3H3 |
| Smiles | CC1=C(C2=C(C(=C3CC(C(OC3=C2O1)(C)C)O)O)Cl)Cl |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Monotropa Hypopitys (Plant) Rel Props:Reference:ISBN:9788185042084