(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one

C9H12O4 — CID 162944453

IUPAC(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
SMILESC[C@@H]1OC(=O)C([C@H]2O[C@@H]2C)=C[C@H]1O
InChIInChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m0/s1
InChIKeyRCAULRNMJFUWRP-LAHCRNKXSA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds1

About (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one

(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one (PubChem CID 162944453) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
PubChem CID162944453
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
SMILESC[C@@H]1OC(=O)C([C@H]2O[C@@H]2C)=C[C@H]1O
InChIInChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m0/s1
InChIKeyRCAULRNMJFUWRP-LAHCRNKXSA-N
XLogP0.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one (CID 162944453) is (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one is C[C@@H]1OC(=O)C([C@H]2O[C@@H]2C)=C[C@H]1O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is RCAULRNMJFUWRP-LAHCRNKXSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one?
(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 184.19 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162944453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).