(5S)-5-methyl-1,4-dioxane-2,3-dione

C5H6O4 — CID 10329318

IUPAC(5S)-5-methyl-1,4-dioxane-2,3-dione
SMILESC[C@H]1COC(=O)C(=O)O1
InChIInChI=1S/C5H6O4/c1-3-2-8-4(6)5(7)9-3/h3H,2H2,1H3/t3-/m0/s1
InChIKeyGVBOBOKIWHDTAH-VKHMYHEASA-N
MW130.10 g/mol
LogP-0.53
Rot. Bonds

About (5S)-5-methyl-1,4-dioxane-2,3-dione

(5S)-5-methyl-1,4-dioxane-2,3-dione (PubChem CID 10329318) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is (5S)-5-methyl-1,4-dioxane-2,3-dione.

Molecular Properties

Compound Name(5S)-5-methyl-1,4-dioxane-2,3-dione
PubChem CID10329318
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name(5S)-5-methyl-1,4-dioxane-2,3-dione
SMILESC[C@H]1COC(=O)C(=O)O1
InChIInChI=1S/C5H6O4/c1-3-2-8-4(6)5(7)9-3/h3H,2H2,1H3/t3-/m0/s1
InChIKeyGVBOBOKIWHDTAH-VKHMYHEASA-N
XLogP-0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 172781607
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
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(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
CID 134855366
4-methyl-1,3-dioxolan-2-one;oxalic acid
CID 159173945
formamide;4-methyl-1,3-dioxolan-2-one
CID 157162326
4-methyl-1,3-dioxolan-2-one;oxolane
CID 21280178
(2R)-2-methyl-1,4-dioxacyclotetradecane-5,14-dione
CID 7075077
2-methyl-1,4-dioxacyclooctadecane-5,18-dione
CID 18006200
5-(chloromethyl)-1,4-dioxane-2,3-dione
CID 11051998
2,2-dimethylpropanoic acid;4-methyl-1,3-dioxolan-2-one
CID 158234660
4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
CID 21289642

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1,4-dioxane-2,3-dione?
The IUPAC name of (5S)-5-methyl-1,4-dioxane-2,3-dione (CID 10329318) is (5S)-5-methyl-1,4-dioxane-2,3-dione.
What is the SMILES notation for (5S)-5-methyl-1,4-dioxane-2,3-dione?
The canonical SMILES for (5S)-5-methyl-1,4-dioxane-2,3-dione is C[C@H]1COC(=O)C(=O)O1.
What is the InChIKey of (5S)-5-methyl-1,4-dioxane-2,3-dione?
The InChIKey is GVBOBOKIWHDTAH-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6O4/c1-3-2-8-4(6)5(7)9-3/h3H,2H2,1H3/t3-/m0/s1.
What are the key properties of (5S)-5-methyl-1,4-dioxane-2,3-dione?
(5S)-5-methyl-1,4-dioxane-2,3-dione has a molecular weight of 130.10 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1,4-dioxane-2,3-dione is sourced from PubChem (CID 10329318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).