Verbenol, (S)-cis-
PubChem CID: 87839
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| Compound Synonyms | (S)-cis-Verbenol, 18881-04-4, (1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol, Verbenol, (S)-cis-, (1S)-cis-verbenol, cis-Verbenol, Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)-, (-)-Verbenol, (-)-cis-Verbenol, XR9T57F48T, S-(-)-cis-Verbenol, EINECS 242-645-2, 1845-30-3, DTXSID20885073, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)-, (1S,4S,5S)-CIS-VERBENOL, (1S,2S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol, BICYCLO(3.1.1)HEPT-3-EN-2-OL, 4,6,6-TRIMETHYL-, (1S-(1.ALPHA.,2.BETA.,5.ALPHA.))-, UNII-XR9T57F48T, (1S,2S,5S)-4,6,6-trimethylbicyclo(3.1.1)hept-3-en-2-ol, CCRIS 5289, (S) cis-verbenol, MFCD00065444, (S)-cis-Verbenol, 95%, SCHEMBL1302577, BICYCLO(3.1.1)HEPT-3-EN-2-OL, 4,6,6-TRIMETHYL-, (1S-(1ALPHA,2BETA,5ALPHA))-, WONIGEXYPVIKFS-YIZRAAEISA-N, DTXCID401024477, AKOS015913095, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1alpha,2beta,5alpha)-, FV02258, HY-W674037, AC-30319, AS-70919, VL171080, CS-0757546, G73855, Q27293968, (1S(1alpha,2beta,5alpha))4,6,6Trimethylbicyclo(3.1.1)hept3en2ol, (1s,2s)-(+)-cis-4,6,6-trimethyl bicyclo[3.1.1]hept-3-en-2-ol, (1S-(1alpha,2beta,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol, Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2R,5R)-rel- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=C[C@H]O)[C@H]C[C@@H]6C4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WONIGEXYPVIKFS-YIZRAAEISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.897 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.875 |
| Synonyms | (s)-cis-verbeneol, cis-verbenol, cis-verbenol* |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Verbenol, (S)-cis- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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 |
| Esol | -2.7746694 |
| Inchi | InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]2C[C@@H]1C2(C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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