1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
PubChem CID: 12312615
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| Compound Synonyms | .alpha.-Maaliene, (+)-Maaliene, OULROVQTHHSDPX-UHFFFAOYSA-N, 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-, (1aR,3aS,7aS,7bR)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,7a,7b-octahydro-1H-cyclopropa[a]naphthalene, 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-, (1a.alpha.,3a.alpha.,7a.beta.,7b.alpha.)-, 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-, (1aR,3aS,7aS,7bR) |
|---|---|
| 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 | C1CCC2C(C1)CCC1CC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids, Cycloeudesmane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6CCC3C)C))CC6)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,3a,7-tetramethyl-2,3,4,5,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2C(CC1)CCC1CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OULROVQTHHSDPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.001 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.522 |
| Synonyms | α-maaliene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl- |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.0176134 |
| Inchi | InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h6,11-13H,5,7-9H2,1-4H3 |
| Smiles | CC1=CCCC2(C1C3C(C3(C)C)CC2)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719 - 2. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653797 - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference: