Caryophylla-4(14),8(15)-dien-5beta-ol
PubChem CID: 6429048
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| Compound Synonyms | Caryophylla-4(14),8(15)-dien-5.beta.-ol, MRNBNSIHBSPJFJ-CQSZACIVSA-N |
|---|---|
| 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 | CC1CCCCCCC(C)CCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@H]O)C=C)CCCCCC%11))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCC(C)CCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-6,6-dimethyl-2,9-dimethylidenecycloundecan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCCCCCC(=C)CCC1 |
| Inchi Key | MRNBNSIHBSPJFJ-CQSZACIVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | caryophylla-4(14),8(15)-dien-5 β-ol, caryophylla-4(14),8(15)-dien-5,β-ol, caryophylla-4(14),8(15)-dien-5-β-ol, caryophylla-4(14),8(15)-dien-5.β-ol, caryophylla-4(14),8(15)-dien-5β-ol, caryophylla-4(14),8(15)-diene-5-β-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Caryophylla-4(14),8(15)-dien-5beta-ol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h14,16H,1-2,5-11H2,3-4H3/t14-/m1/s1 |
| Smiles | CC1(CCCC(=C)[C@@H](CCC(=C)CC1)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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