Isosorbide
PubChem CID: 12597
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| Compound Synonyms | isosorbide, 652-67-5, Isobide, Ismotic, Devicoran, Hydronol, Sorbid, 1,4:3,6-Dianhydro-D-glucitol, (3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol, (+)-D-Isosorbide, 1,4-Dianhydrosorbitol, Vascardin dinitrate, D-Glucitol, 1,4:3,6-dianhydro-, AT-101, 1,4:3,6-Dianhydrosorbitol, Dianhydro-D-glucitol, Isosorbida, 1,4:3,6-Dianhydro-D-sorbitol, D-1,4:3,6-Dianhydroglucitol, HSDB 3105, Isosorbidum [INN-Latin], Isosorbida [INN-Spanish], EINECS 211-492-3, UNII-WXR179L51S, NSC 40725, NSC-40725, (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol, Glucitol, 1,4:3,6-dianhydro-, D-, BRN 0080510, WXR179L51S, DTXSID5046196, NSC40725, MFCD00064827, DTXCID3026196, D-Isosorbide, Dianhydro-D-glucitol, EC 211-492-3, Sorbitol, 1,4:3,6-dianhydro-, 5-19-03-00201 (Beilstein Handbook Reference), Isosorbide [USAN:USP:INN:BAN:JAN], NCGC00160508-01, Isosorbide 100 microg/mL in Acetonitrile, Isosorbidum (INN-Latin), Isosorbida (INN-Spanish), ISOSORBIDE (MART.), ISOSORBIDE [MART.], ISOSORBIDE (USP-RS), ISOSORBIDE [USP-RS], Hydronol (VAN), ISOSORBIDE (USP IMPURITY), ISOSORBIDE [USP IMPURITY], Isosorbidum, Isosorbide (USAN:USP:INN:BAN:JAN), CAS-652-67-5, D-Isosorbide, Ismotic (TN), Isobide (TN), 1,6-Dianhydrosorbitol, ISOSORBIDE [MI], ISOSORBIDE [INN], ISOSORBIDE [JAN], ISOSORBIDE [HSDB], ISOSORBIDE [USAN], ISOSORBIDE [VANDF], 1,6-Dianhydro-D-glucitol, 1,6-Dianhydro-D-sorbitol, ISOSORBIDE [WHO-DD], Dianhydro-D-glucitol, 98%, SCHEMBL15495, 1,4:3,6-Dianhydroglucitol, BIDD:GT0695, 1,4, 3,6-dianhydrosorbitol, CHEBI:6060, Isosorbide (JP18/USP/INN), D-Glucitol,4:3,6-dianhydro-, CHEMBL1200660, ISOSORBIDE [ORANGE BOOK], 1.4:3.6-dianhydro-D-glucitol, 1.4, 3.6-dianhydro-D-glucitol, Glucitol,4:3,6-dianhydro-, D-, HY-B1469, Tox21_111861, BBL029591, s4204, STK801813, AKOS005622709, Tox21_111861_1, CCG-266173, CS-5157, DB09401, MD07153, SMP1_000177, NCGC00160508-02, NCGC00160508-03, AS-14140, DA-61279, I0407, NS00002879, D00347, EN300-170910, AB01566931_01, Q1243800, BRD-K47178855-001-01-8, BRD-K47178855-001-02-6, Z1216815730, A912284D-27E1-4FB0-91B8-86C8AB905297, Rel-(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol, 1,4,3,6-Dianhydrosorbitol, D-Isosorbide, 1,4:3,6-Dianhydro-D-sorbitol, D-Sorbitol, {1,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol,} hexahydro-), D-Sorbitol,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol, hexahydro-), 211-492-3, 28980-83-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | O[C@@H]CO[C@H][C@@H]5OC[C@@H]5O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Furofurans |
| Scaffold Graph Node Level | C1CC2OCCC2O1 |
| Classyfire Subclass | Isosorbides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O4 |
| Scaffold Graph Node Bond Level | C1CC2OCCC2O1 |
| Inchi Key | KLDXJTOLSGUMSJ-JGWLITMVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isosorbide |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | Isosorbide |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| 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/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1 |
| Smiles | C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006