1-Chloro-3,5-di-O-toluoyl-2-deoxy-D-ribofuranose

C₂₁H₂₁ClO₅CAS 3601-89-6388.84 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ether

Properties

Molecular formula: C₂₁H₂₁ClO₅
Molar mass: 388.84 g/mol
Exact mass: 388.1078 Da
logP: 4.04Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 5
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3601-89-6

SMILES

CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](CC(O2)Cl)OC(=O)C3=CC=C(C=C3)C

InChIKey

FJHSYOMVMMNQJQ-PAMZHZACSA-N

InChI

InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-Chloro-3,5-di-O-toluoyl-2-deoxy-D-ribofuranose

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hoffer's chlorosugar4330-21-6Stereoisomer 3,5-Di-O-(4-methylbenzoyl)-2-deoxy-α-L-erythro-pentofuranosyl chloride141846-57-3Stereoisomer

Similar compounds

2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-erythro-pentofuranosyl chloride21740-23-876 % similar 1-Chloro-3,5-di(4-chlorbenzoyl)-2-deoxy-D-ribose3601-90-976 % similar 1-O-Acetyl-3,5-bis(4-chlorobenzoyl)-2-deoxy-D-ribose1207459-15-154 % similar Ethyl 4-methylbenzoate94-08-647 % similar (-)-Di-p-toluoyl-L-tartaric acid217968-14-443 % similar (-)-Di-p-toluoyl-L-tartaric acid32634-66-543 % similar (+)-Di-p-toluoyl-D-tartaric acid32634-68-743 % similar Alpha-D-glucopyranose pentabenzoate22415-91-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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