(3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID: 155901
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| Compound Synonyms | 72537-20-3, (3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde, AKOS040762212, FS-8993, 2-Naphthalenecarboxaldehyde, 3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-5,5,8a-trimethyl-, (3R,4aS,8aR)-, CS-0023069, 2-Naphthalenecarboxaldehyde, 3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-5,5,8a-trimethyl-, [3R-(3,4a,8a)]-, (3R,4aS,8aR)-3,4,4a,5,6,7,8,8a-Octahydro-3-hydroxy-5,5,8a-trimethyl-2-naphthalenecarboxaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=CC=C[C@@]C)CCCC[C@@H]6C[C@H]%10O))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | WJDOMTAMQVNRCX-MBNYWOFBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | polygonal |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O, CO |
| Compound Name | (3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| 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 |
| Inchi | InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C[C@H](C(=C2)C=O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:ISBN:9788185042114