Isomannide

C6H10O4CAS 641-74-7146.14 g/mol

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Properties

Molecular formula
C6H10O4
Molar mass
146.14 g/mol
Exact mass
146.0579 Da
Melting point
88 °C
Boiling point
95–99 °C (at 0.8 Torr)
logP
-1.49Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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
641-74-7
SMILES
O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIKey
KLDXJTOLSGUMSJ-KVTDHHQDSA-N
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

Weigh it out

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

Names and synonyms

10 names
  • D-Mannitol, 1,4:3,6-dianhydro-
  • Mannitol, 1,4:3,6-dianhydro-, D-
  • 1,4:3,6-Dianhydro-D-mannitol
  • Furo[3,2-b]furan, D-mannitol deriv.
  • (+)-Isomannide
  • 1,4:3,6-Dianhydromannitol
  • Dianhydromannitol
  • NSC 270938
  • (3R,3aR,6R,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diol
  • D-Isomannide

Work with Isomannide

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.

Isosorbide652-67-5Diastereomer

Similar compounds

Isosorbide mononitrate16051-77-748 % similar Erythritan4358-64-944 % similar D-Arabinopyranose28697-53-243 % similar α-D-Xylopyranose31178-70-843 % similar Alpha-D-Xylopyranose6763-34-443 % similar β-L-Arabinopyranose7296-56-243 % similar L-Arabinopyranose87-72-943 % similar 1,3:4,6-Di-O-benzylidene-D-mannitol28224-73-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dimethyl succinate106-65-0 Monoethyl succinate1070-34-4 Glycol diacetate111-55-7 Adipic acid124-04-9 Glucal13265-84-4 Monomethyl glutarate1501-27-5 2-Methylglutaric acid18069-17-5 D-Galactal21193-75-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook