cis-Dehydroosthol
PubChem CID: 13917397
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| Compound Synonyms | cis-Dehydroosthol, 109741-40-4, 7-methoxy-8-[(1Z)-3-methylbuta-1,3-dienyl]chromen-2-one, 7-methoxy-8-((1Z)-3-methylbuta-1,3-dienyl)chromen-2-one, AKOS040761510, FS-9396, CS-0148676, (Z)-7-Methoxy-8-(3-methylbuta-1,3-dien-1-yl)-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6/C=CC=C)C)))))oc=O)cc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-8-[(1Z)-3-methylbuta-1,3-dienyl]chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | PJCYDTKNZVGNGP-DAXSKMNVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cis-dehydroosthol |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=CC(=C)C, c=O, cOC, coc |
| Compound Name | cis-Dehydroosthol |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-9H,1H2,2-3H3/b7-4- |
| Smiles | CC(=C)/C=C\C1=C(C=CC2=C1OC(=O)C=C2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138