(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one

C9H13ClO4 — CID 163053264

IUPAC(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
SMILESC[C@H](O)[C@H](Cl)C1=C[C@H]([C@H](C)O)OC1=O
InChIInChI=1S/C9H13ClO4/c1-4(11)7-3-6(9(13)14-7)8(10)5(2)12/h3-5,7-8,11-12H,1-2H3/t4-,5-,7+,8-/m0/s1
InChIKeyDTTXMEFLUMXFTB-MGVQOFIGSA-N
MW220.65 g/mol
LogP0.21
Rot. Bonds3

About (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one

(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one (PubChem CID 163053264) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
PubChem CID163053264
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
SMILESC[C@H](O)[C@H](Cl)C1=C[C@H]([C@H](C)O)OC1=O
InChIInChI=1S/C9H13ClO4/c1-4(11)7-3-6(9(13)14-7)8(10)5(2)12/h3-5,7-8,11-12H,1-2H3/t4-,5-,7+,8-/m0/s1
InChIKeyDTTXMEFLUMXFTB-MGVQOFIGSA-N
XLogP0.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 50.21
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

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Chlorohydroaspyrone A
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9-Chloro-8-hydroxy-8,9-deoxyasperlactone
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Aspilactonol G
CID 38351290
(3Z,4R,5R)-3-[(2R,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
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3-Hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one
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Aspiketolactonol
CID 139583981
Aspilactonol C
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Xylogiblactone A
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Aspilactonol D
CID 139586598

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one?
The IUPAC name of (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one (CID 163053264) is (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one is C[C@H](O)[C@H](Cl)C1=C[C@H]([C@H](C)O)OC1=O.
What is the InChIKey of (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one?
The InChIKey is DTTXMEFLUMXFTB-MGVQOFIGSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-4(11)7-3-6(9(13)14-7)8(10)5(2)12/h3-5,7-8,11-12H,1-2H3/t4-,5-,7+,8-/m0/s1.
What are the key properties of (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one?
(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one has a molecular weight of 220.65 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one is sourced from PubChem (CID 163053264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).