7-epi-Sesquithujene
PubChem CID: 56927990
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| Compound Synonyms | 7-epi-sesquithujene, (+)-7-epi-sesquithujene, CHEBI:63710, (1S,5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene, sesquithujene, (1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene, (1S)-2-methyl-5-((2R)-6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene, (1S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene, (1S,5R)-2-methyl-5-((2R)-6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene, (1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene, C20177, Q27132748, 159407-35-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Cyclobisabolane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@H][C@@]CC=C[C@@H]5C6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCQHFDKBUHCAFR-ILXRZTDVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.155 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.89 |
| Synonyms | 7-epi-sesquithujene, sesquithujene<, -7-epi->, |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | 7-epi-Sesquithujene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| 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 |
| Esol | -3.8796134 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 |
| Smiles | CC1=CC[C@@]2([C@H]1C2)[C@H](C)CCC=C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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