3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo(7)annulene
PubChem CID: 15095
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| Compound Synonyms | 3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene, 3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene, DTXSID90932760, (6xi)-himachal-1(11),4-diene 3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene, 3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo(7)annulene, 3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo(7)annulene, CHEBI:49210, 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (R)-, DTXCID701361442, (6xi)-himachal-1(11),4-diene, LMPR0103480005, Q27121533 |
|---|---|
| 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 | C1CCC2CCCCC2CC1 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | CC=CCC=CC)CCCC7C)C))))))CC6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Beta-himachalene is a member of the class of compounds known as himachalane and lippifoliane sesquiterpenoids. Himachalane and lippifoliane sesquiterpenoids are diterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. Thus, beta-himachalene is considered to be an isoprenoid lipid molecule. Beta-himachalene can be found in anise and ginger, which makes beta-himachalene a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC2CCCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene |
| 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 | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC=C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCOSCMLXPAQCLQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.395 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.112 |
| Synonyms | (6xi)-himachal-1(11),4-diene, &beta, -himachalene, beta-Himachalene, Himachalene, b-Himachalene, Β-himachalene, himachalene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C |
| Compound Name | 3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo(7)annulene |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5892133999999998 |
| Inchi | InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3 |
| Smiles | CC1=CC2C(=C(CCCC2(C)C)C)CC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Himachalane and lippifoliane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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