(2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one

C9H13ClO4 — CID 25015892

IUPAC(2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESC[C@H](O)[C@H](Cl)C1=C[C@H](O)[C@@H](C)OC1=O
InChIInChI=1S/C9H13ClO4/c1-4(11)8(10)6-3-7(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/t4-,5+,7-,8-/m0/s1
InChIKeyIIYOOZPJDRONSJ-JJJMYNALSA-N
MW220.65 g/mol
LogP0.21
Rot. Bonds2

About (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one

(2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one (PubChem CID 25015892) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
PubChem CID25015892
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESC[C@H](O)[C@H](Cl)C1=C[C@H](O)[C@@H](C)OC1=O
InChIInChI=1S/C9H13ClO4/c1-4(11)8(10)6-3-7(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/t4-,5+,7-,8-/m0/s1
InChIKeyIIYOOZPJDRONSJ-JJJMYNALSA-N
XLogP0.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one (CID 25015892) is (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one is C[C@H](O)[C@H](Cl)C1=C[C@H](O)[C@@H](C)OC1=O.
What is the InChIKey of (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is IIYOOZPJDRONSJ-JJJMYNALSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-4(11)8(10)6-3-7(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/t4-,5+,7-,8-/m0/s1.
What are the key properties of (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one?
(2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 220.65 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 25015892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).