(2S,8aR)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene
PubChem CID: 6432427
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| Compound Synonyms | 2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-, trans-, 41678-29-9, 2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromene #, (2S,8aR)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene, CHEBI:229430, DTXSID701020874, trans-3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-2H-1-Benzopyran, (2S ,8aR )-3,5,6,8a-Tetrahydro-2,5,5,8a-tetramethyl-2H -1-benzopyran |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | C[C@H]CC=C[C@@]O6)C)C=CCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,8aR)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CC2OCCC=C2CC1 |
| Inchi Key | HUXGOQHTDHIKSS-GXFFZTMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | edulan i |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=CC, COC |
| Compound Name | (2S,8aR)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m0/s1 |
| Smiles | C[C@H]1CC=C2[C@](O1)(C=CCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844 - 2. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187 - 3. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729