chempirical

(3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one

C8H12O4CAS 32233-40-2172.18 g/mol

Open in Covalent MOL file
OHOOHO
AlcoholEsterLactone

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Melting point
115–116 °C
logP
-0.71Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
R, S, R, Sin SMILES atom order

Identifiers

CAS number
32233-40-2
SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@@H]2O1
InChIKey
VYTZWRCSPHQSFX-GBNDHIKLSA-N
InChI
InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1

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

Names and synonyms

4 names
  • 2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-
  • 2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, [3aR-(3aα,4α,5β,6aα)]-
  • 2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, stereoisomer
  • (-)-Corey's lactone diol

Work with (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one

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

Similar compounds

2-Deoxy-D-ribono-1,4-lactone34371-14-761 % similar (3Ar,4S,5R,6as)-5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one39746-00-453 % similar (3Ar,4S,5R,6as)-hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[B]furan-2-one69222-61-351 % similar (-)-Corey lactone31752-99-549 % similar Dehydroascorbic acid490-83-536 % similar Chemistry of ascorbic acid50-81-735 % similar Erythorbic acid89-65-635 % similar (3Ar,4R,5R,6as)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[B]furan-4-carboxaldehyde39746-01-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 1,3-Cyclohexanedicarboxylic acid3971-31-1 Dimethyl allylmalonate40637-56-7

Elsewhere

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