Carane
PubChem CID: 79043
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| Compound Synonyms | Carane, (-)-cis-Carane, 3,7,7-Trimethylbicyclo[4.1.0]heptane, 554-59-6, Bicyclo[4.1.0]heptane, 3,7,7-trimethyl-, AI3-28960, CHEBI:35663, DTXSID10858852, Bicyclo(4.1.0)heptane, 3,7,7-trimethyl-, cis-carane, 3,7,7-trimethylbicyclo(4.1.0)heptane, 3,7,7-trimethylbicyclo(4.1.0)heptane, carane, 3,7,7-trimethylbicyclo[4.1.0]heptane, carane, 3,7,7-Trimethylbicyclo[4.1.0]heptane #, 3,7,7-Trimethylnorcarane, DTXCID40809594, BWRHOYDPVJPXMF-UHFFFAOYSA-N, DB-240809, Q27116560, Bicyclo[4.1.0]heptane, 3,7,7-trimethyl-, [1S-(1.alpha.,3.alpha.,6.alpha.)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | CCCCCCC6)C3C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,7-trimethylbicyclo[4.1.0]heptane |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18 |
| Scaffold Graph Node Bond Level | C1CCC2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWRHOYDPVJPXMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.924 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.215 |
| Synonyms | Carane, (1S-(1alpha,3alpha,6alpha))-isomer, Carane, (1alpha,3beta,6alpha)-isomer, Carane, (1S-(1alpha,3beta,6alpha))-isomer, Carane, (1alpha,3alpha,6alpha)-isomer, (-)-cis-Carane, carane, caranes, cis-carane |
| Esol Class | Soluble |
| Compound Name | Carane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1541748 |
| Inchi | InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 |
| Smiles | CC1CCC2C(C1)C2(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solena Amplexicaulis (Plant) Rel Props:Reference:ISBN:9770972795006