Levoglucosan
PubChem CID: 2724705
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| Compound Synonyms | Levoglucosan, 498-07-7, 1,6-Anhydro-beta-D-glucopyranose, Leucoglucosan, 1,6-Anhydro-beta-D-glucose, (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, Glucosan, 1,6-Anhydroglucose, 1,6-Anhydro-beta-glucopyranose, 1,6-Anhydro-D-glucose, 1,6-Anhydro-b-D-glucopyranose, L-glucosan, Anhydro-d-mannosan, NSC 46243, 1,6-Anhydro-, A-D-glucose, UNII-5132N17FSD, .beta.-D-Glucopyranose, 1,6-anhydro-, 1,6-Anhydro-D-glucopyranoside, CCRIS 4273, Anhydro-delta-mannosan, CHEBI:30997, EINECS 207-855-0, MFCD00063248, 1,6-Anhydro-b-D-glucose, 1,6-Anhydro-delta-glucose, AI3-61731, 1,6-Anhydro-beta-delta-glucose, 5132N17FSD, D-GLUCOSE, 1,6-ANHYDRO-, 1,6-Anhydro-beta-delta-glucopyranose, beta-D-Glucopyranose, 1,6-anhydro-, NSC-46243, 1,6-ANHYDRO-D-GLUCOSE [USP-RS], 6,8-Dioxabicyclo[3.2.1]octane b-D-glucopyranose deriv., 6,8-Dioxabicyclo[3.2.1]octane b-delta-glucopyranose deriv., 1,6-ANHYDRO-D-GLUCOSE (USP-RS), 6,8-Dioxabicyclo(3.2.1)octane b-D-glucopyranose deriv., DTXSID90904321, 6,8-Dioxabicyclo(3.2.1)octane b-delta-glucopyranose deriv., (1R,2S,3S,4R,5R)-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol, 4PW, Levoglucosan (8CI), Levoglucosan (Standard), 1,6-Anhydro--D-glucose, bmse000569, 1,6-Anhydro-b-glucopyranose, 1,6-Anhydro-I2-D-glucose, SCHEMBL195289, 1,6-Anhydro-I2-glucopyranose, CHEMBL3138649, (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name), DTXCID301474706, HY-W050145R, 1,6-Anhydro- beta -D-glucopyranose, 1,6-Anhydro-beta-D-glucose, 99%, GEO-00235, AKOS006281170, AKOS015924837, CS-W023160, FS-4431, HY-W050145, ML06636, Levoglucosan, 1,6-Anhydro-beta-D-glucose, DB-010113, A1074, NS00043551, T70965, EN300-7375411, Q6535767, Z1198149756, 1,6-Anhydro-D-glucose, United States Pharmacopeia (USP) Reference Standard, 207-855-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | O[C@H][C@H]O)[C@H]CO[C@@H][C@@H]7O))O5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2COC(C1)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol |
| Class | Oxepanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -2.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O5 |
| Scaffold Graph Node Bond Level | C1CC2COC(C1)O2 |
| Inchi Key | TWNIBLMWSKIRAT-VFUOTHLCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,6-Anhydro-beta-D-glucose, 1,6-Anhydro-beta-glucopyranose, 1,6-Anhydroglucose, Glucosan, Leucoglucosan, 1,6-Anhydro-b-D-glucose, 1,6-Anhydro-β-D-glucose, 1,6-Anhydro-b-glucopyranose, 1,6-Anhydro-β-glucopyranose, 1,6-Anhydro-b-D-glucopyranose, 1,6-Anhydro-beta-D-glucopyranose, 1,6-Anhydro-beta-delta-glucopyranose, 1,6-Anhydro-beta-delta-glucose, 1,6-Anhydro-D-glucose, 1,6-Anhydro-delta-glucose, 6,8-Dioxabicyclo[3.2.1]octane b-D-glucopyranose deriv., 6,8-Dioxabicyclo[3.2.1]octane b-delta-glucopyranose deriv., Anhydro-D-mannosan, Anhydro-delta-mannosan, L-Glucosan, glucosan |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[C@@H]1OCCO1 |
| Compound Name | Levoglucosan |
| Kingdom | Organic compounds |
| Exact Mass | 162.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 162.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oxepanes |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:ISBN:9788171360536