Yingzhaosu C, (3R-cis)-
PubChem CID: 10988717
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| Compound Synonyms | Yingzhaosu C, (3R-cis)-, Yingzhaosu C, 121067-52-5, UNII-Q5CL47707H, Q5CL47707H, T446NC4FK9, 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol, 162302-88-7, 2-[(3R,6R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol, 1,2-Dioxane-3-methanol, alpha,alpha,6-trimethyl-6-(4-methylphenyl)-, (3R-cis)-, UNII-T446NC4FK9, YINGZHAOSU C [MI], (+/-)-YINGZHAOSU C, YINGZHAOSU C, (+/-)-, 1,2-DIOXANE-3-METHANOL, .ALPHA.,.ALPHA.,6-TRIMETHYL-6-(4-METHYLPHENYL)-, CIS-, 1,2-Dioxane-3-methanol, alpha,alpha,6-trimethyl-6-(4-methylphenyl)-, (3R-trans)-, 1,2-DIOXANE-3-METHANOL, .ALPHA.,.ALPHA.,6-TRIMETHYL-6-(4-METHYLPHENYL)-, (3R,6S)-REL-, 1,2-DIOXANE-3-METHANOL, .ALPHA.,.ALPHA.,6-TRIMETHYL-6-(4-METHYLPHENYL)-, (3R-CIS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | Ccccccc6))[C@]C)CC[C@@H]OO6))CO)C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCOO2)CC1 |
| Classyfire Subclass | Toluenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCOO2)cc1 |
| Inchi Key | FCQCSKGBKUYFSW-HIFRSBDPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | yingzhaosu c |
| Esol Class | Soluble |
| Functional Groups | CO, COOC |
| Compound Name | Yingzhaosu C, (3R-cis)- |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@]2(CC[C@@H](OO2)C(C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145