1D-3-O-Methyl-myo-inositol
PubChem CID: 440079
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| Compound Synonyms | L-bornesitol, 1D-3-O-Methyl-myo-inositol, 3-O-Methyl-myo-inositol, (1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol, (+)-Bornesitol, L-(+)-bornesito, 1l-1-O-methyl-myo-inositol, SCHEMBL1129143, SCHEMBL7152886, CHEBI:28310, (1S,2R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol, CCG-36390, C03660, Q27103627, (1S,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | COC[C@@H]O)[C@H]O)C[C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSCFFEYYQKSRSV-WYANEKAJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.113 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.979 |
| Synonyms | l-bornesitol |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | 1D-3-O-Methyl-myo-inositol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.0191653999999999 |
| Inchi | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1 |
| Smiles | COC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polyols |
- 1. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Eysenhardtia Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all