2,3-Pinanediol
PubChem CID: 62044
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| Compound Synonyms | 2,3-Pinanediol, 53404-49-2, DHS Activator, 2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol, Caswell No. 442, UNII-0YBA7G0JSH, Pinene, ethylene glycol ether, NSC-71454, 0YBA7G0JSH, EPA Pesticide Chemical Code 042101, Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, DTXSID3041326, NSC 71454, 2,6,6-TRIMETHYL-BICYCLO(3.1.1)HEPTAN-2,3-DIOL, 2,6,6-trimethylbicyclo(3.1.1)heptane-2,3-diol, Pinolol, MFCD09955216, (1S,2S,3R,5S)-(+)-Pinanediol, 2,3-cis-pinanediol, 2,3-exo-pinanediol, SCHEMBL557353, Ethylene glycol ether of pinene, DTXCID1021326, MOILFCKRQFQVFS-UHFFFAOYSA-N, NSC71454, AKOS015966888, (1S,2S,3S,5S)-2,3-Pinanediol, LS-13875, PD062254, SY009745, SY009749, DB-017898, CS-0353218, NS00123529, Bicyclo[3.1.1]heptane-2, 2,6,6-trimethyl-, EN300-719200, 2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol #, Q27237348 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | OCCCCCC6C)O))C4C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Inchi Key | MOILFCKRQFQVFS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl- |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2,3-Pinanediol |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3 |
| Smiles | CC1(C2CC1C(C(C2)O)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1308276