alpha-Irigermanal
PubChem CID: 5477835
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| Compound Synonyms | .alpha.-Irigermanal, alpha-Irigermanal, DTXSID60420462, 81456-96-4, NSC360037, IRIGERMANAL, ALPHA, DTXCID00371308, NSC-360037 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCCCCCC2CCCCC2)C1 |
| Np Classifier Class | Polypodane triterpenoids |
| Deep Smiles | OCCCC/C=C/C=O))C))/CCCC6C)CC/C=C/CCCC=CCCC6C)C))C))))C)))))C))))))C)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC(CCCCCCC2CCCCC2)C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC(CCC=CCCC2C=CCCC2)C1 |
| Inchi Key | GJYZRMAFYKGFKM-FLUGPJFHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | irigermanal,alpha- |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C(C)C=O, C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | alpha-Irigermanal |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+ |
| Smiles | CC1CC=C(C(C1(C)C)CC/C(=C/CCC2(C(/C(=C(\C)/C=O)/CCC2(C)O)CCCO)C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:ISBN:9788185042114