2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one

C9H13ClO4 — CID 163065735

IUPAC2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one
SMILESCC1=CC(C(O)C(O)C(C)Cl)OC1=O
InChIInChI=1S/C9H13ClO4/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,11-12H,1-2H3
InChIKeyLXHYBBQOYKTFIL-UHFFFAOYSA-N
MW220.65 g/mol
LogP0.21
Rot. Bonds3

About 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one

2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one (PubChem CID 163065735) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one
PubChem CID163065735
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one
SMILESCC1=CC(C(O)C(O)C(C)Cl)OC1=O
InChIInChI=1S/C9H13ClO4/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,11-12H,1-2H3
InChIKeyLXHYBBQOYKTFIL-UHFFFAOYSA-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

Chlorohydroaspyrone B
CID 25016145
(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 25111598
8-Chloro-9-hydroxy-8,9-deoxyasperlactone
CID 10998579
Chlorohydroaspyrone A
CID 25015892
9-Chloro-8-hydroxy-8,9-deoxyasperlactone
CID 10878699
(3Z,4R,5R)-3-[(2R,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
CID 101696620
Xylogiblactone B
CID 101882366
Xylogiblactone C
CID 139583832
Xylogiblactone A
CID 139585586
Chlorocarolide B
CID 139588315
(2R,3S)-5-[(1S,2R)-2-chloro-1-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 162936921
(2R)-4-[(1R,2S)-1-chloro-2-hydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
CID 163053264

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one?
The IUPAC name of 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one (CID 163065735) is 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one is CC1=CC(C(O)C(O)C(C)Cl)OC1=O.
What is the InChIKey of 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one?
The InChIKey is LXHYBBQOYKTFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,11-12H,1-2H3.
What are the key properties of 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one?
2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-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 2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 163065735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).