2-(Diphenylphosphorothioyl)phenyl diphenylphosphinate
PubChem CID: 529454
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| Compound Synonyms | 2-(Diphenylphosphorothioyl)phenyl diphenylphosphinate, XDJJQGUABGVLLV-UHFFFAOYSA-N, Guaia-1(10),11-dien-15-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCC=CCCCC5CCCC%10))C=C)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-4-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCCC2CCCC1 |
| Inchi Key | XDJJQGUABGVLLV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | guaia-1(10),11-dien-15-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | 2-(Diphenylphosphorothioyl)phenyl diphenylphosphinate |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| 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/C15H24O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3 |
| Smiles | CC1CCC2=C(CCC(CC12)C(=C)C)CO |
| 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 Aquilaria Agallocha (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468