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

C₈H₁₂O₄CAS 54423-47-1172.18 g/mol

Open in Covalent MOL file

Alcohol Ester Lactone

Properties

Molecular formula: C₈H₁₂O₄
Molar mass: 172.18 g/mol
Exact mass: 172.0736 Da
logP: -0.71Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1
Stereocentres: R, S, R, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H318 Causes serious eye damage77.8% of notifiers
H332 Harmful if inhaled11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

54423-47-1

SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CO)O

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

Weigh it out

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

Names and synonyms

1 names

(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one

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

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.

(3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-2

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,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one145667-75-052 % 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 Corey pg-lactone diol39182-59-745 % similar Hydride-L41639-74-143 % similar (3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one53906-54-037 % 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 cis-1,3-Cyclohexanedicarboxylic acid2305-31-9 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0

Elsewhere

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