(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one

C5H7ClO4 — CID 55298554

IUPAC(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
SMILESO=C1O[C@H](CCl)[C@H](O)[C@H]1O
InChIInChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2-,3+,4-/m1/s1
InChIKeyCBQUKTYYJALFIT-FLRLBIABSA-N
MW166.56 g/mol
LogP-1.13
Rot. Bonds1

About (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one

(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one (PubChem CID 55298554) has the molecular formula C5H7ClO4 and a molecular weight of 166.56 g/mol. Its IUPAC name is (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
PubChem CID55298554
Molecular FormulaC5H7ClO4
Molecular Weight166.56 g/mol
Exact Mass166.00
IUPAC Name(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
SMILESO=C1O[C@H](CCl)[C@H](O)[C@H]1O
InChIInChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2-,3+,4-/m1/s1
InChIKeyCBQUKTYYJALFIT-FLRLBIABSA-N
XLogP-1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298555
5-(bromomethyl)-3,4-dihydroxyoxolan-2-one
CID 75089328
(3S,4R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143531523
(4S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143150589
(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3S,4R,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-one
CID 130863136
(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one
CID 130918136
(3R,4S,5S,6R)-6-[deuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-one
CID 175929927
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl dihydrogen phosphate
CID 101466754

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one?
The IUPAC name of (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one (CID 55298554) is (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one?
The canonical SMILES for (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one is O=C1O[C@H](CCl)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one?
The InChIKey is CBQUKTYYJALFIT-FLRLBIABSA-N. The full InChI is InChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2-,3+,4-/m1/s1.
What are the key properties of (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one?
(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one has a molecular weight of 166.56 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one is sourced from PubChem (CID 55298554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).