3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione

C24H32O16 — CID 163835572

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)C(C)OC1=O.C[C@@H]1OC(=O)[C@@H](C)OC1=O.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H]1OC(=O)[C@@H](C)OC1=O
InChIInChI=1S/4C6H8O4/c4*1-3-5(7)10-4(2)6(8)9-3/h4*3-4H,1-2H3/t3-,4+;2*3-,4-;/m.10./s1
InChIKeyOHLHCXRHSNHLDB-WBZJJPRFSA-N
MW576.50 g/mol
LogP-0.55
Rot. Bonds

About 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione

3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione (PubChem CID 163835572) has the molecular formula C24H32O16 and a molecular weight of 576.50 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
PubChem CID163835572
Molecular FormulaC24H32O16
Molecular Weight576.50 g/mol
Exact Mass576.17
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)C(C)OC1=O.C[C@@H]1OC(=O)[C@@H](C)OC1=O.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H]1OC(=O)[C@@H](C)OC1=O
InChIInChI=1S/4C6H8O4/c4*1-3-5(7)10-4(2)6(8)9-3/h4*3-4H,1-2H3/t3-,4+;2*3-,4-;/m.10./s1
InChIKeyOHLHCXRHSNHLDB-WBZJJPRFSA-N
XLogP-0.55
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
CID 173156973
3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
CID 68522917
(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
CID 59819049
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
6-methyl-1,4-dioxane-2,3,5-trione
CID 87163287
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
CID 11275238
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione (CID 163835572) is 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione is CC1OC(=O)C(C)OC1=O.C[C@@H]1OC(=O)[C@@H](C)OC1=O.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H]1OC(=O)[C@@H](C)OC1=O.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione?
The InChIKey is OHLHCXRHSNHLDB-WBZJJPRFSA-N. The full InChI is InChI=1S/4C6H8O4/c4*1-3-5(7)10-4(2)6(8)9-3/h4*3-4H,1-2H3/t3-,4+;2*3-,4-;/m.10./s1.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione?
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione has a molecular weight of 576.50 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 163835572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).