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

C12H16O8 — CID 156591924

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-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
InChIInChI=1S/2C6H8O4/c2*1-3-5(7)10-4(2)6(8)9-3/h2*3-4H,1-2H3/t3-,4-;/m0./s1
InChIKeyJFPPGQABHIMQKV-MMALYQPHSA-N
MW288.25 g/mol
LogP-0.27
Rot. Bonds

About 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-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 (PubChem CID 156591924) has the molecular formula C12H16O8 and a molecular weight of 288.25 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.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
PubChem CID156591924
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-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
InChIInChI=1S/2C6H8O4/c2*1-3-5(7)10-4(2)6(8)9-3/h2*3-4H,1-2H3/t3-,4-;/m0./s1
InChIKeyJFPPGQABHIMQKV-MMALYQPHSA-N
XLogP-0.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione (CID 156591924) is 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-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?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-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.
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?
The InChIKey is JFPPGQABHIMQKV-MMALYQPHSA-N. The full InChI is InChI=1S/2C6H8O4/c2*1-3-5(7)10-4(2)6(8)9-3/h2*3-4H,1-2H3/t3-,4-;/m0./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?
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione has a molecular weight of 288.25 g/mol, XLogP of -0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 156591924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).