Dihydroedulan I
PubChem CID: 91746670
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| Compound Synonyms | Dihydroedulan I, Q67879843, (2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene, 63335-66-0 |
|---|---|
| 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@H][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 | 254.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Scaffold Graph Node Bond Level | C1=CC2OCCCC2CC1 |
| Inchi Key | IVTQSEFLDHBCDZ-DMDPSCGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydroedulan i |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC |
| Compound Name | Dihydroedulan I |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| 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/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[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 |
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FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255 - 14. Outgoing r'ship
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