(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID: 9806957
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| Compound Synonyms | CID 9806957, (2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol, 1044663-57-1, SCHEMBL16382049, STL562213, AKOS030492073 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | C[C@@H]CCC[C@@H]CCccO6)cC)ccc6C))O))C)))))))))))CCC[C@@H]CCCCC)C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Inchi Key | WCLCXQXLAQYYQC-DNRQZRRGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | c28h48o2 |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | (2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H48O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-26-24(7)27(29)22(5)23(6)28(26)30-25/h19-21,25,29H,8-18H2,1-7H3/t20-,21-,25-/m1/s1 |
| Smiles | CC1=C(C2=C(CC[C@H](O2)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
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FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788172361792