(1aR,4S,7R,7aS,7bR)-1,1,4,7-Tetramethyl-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen-4-ol
PubChem CID: 540567
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| Compound Synonyms | SCHEMBL13627134, RMMXVRYYNCFLLS-UHFFFAOYSA-N, (1aR,4S,7R,7aS,7bR)-1,1,4,7-Tetramethyl-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen-4-ol, 1H-Cycloprop[e]azulen-4-ol, 1a,2,3,4,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,4S,7R,7aS,7bR)-, 1H-Cycloprop[e]azulen-4-ol, 1a,2,3,4,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-, [1aR-(1a.alpha.,4.beta.,7.alpha.,7a.beta.,7b.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C2CC2C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CCCC=CC5CCC3C)C))CCC7C)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCCC2C2CC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,4,7-tetramethyl-2,3,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCCC3CC3C2CC1 |
| Inchi Key | RMMXVRYYNCFLLS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ledene alcohol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (1aR,4S,7R,7aS,7bR)-1,1,4,7-Tetramethyl-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen-4-ol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h6,9,11-13,16H,5,7-8H2,1-4H3 |
| Smiles | CC1CC=C2C1C3C(C3(C)C)CCC2(C)O |
| 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 Cymbopogon Winterianus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643885