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

C10H12O8 — CID 131719546

IUPAC(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1COC(=O)CO1
InChIInChI=1S/C6H8O4.C4H4O4/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h3-4H,1-2H3;1-2H2/t3-,4-;/m0./s1
InChIKeyLCSKNASZPVZHEG-MMALYQPHSA-N
MW260.20 g/mol
LogP-1.05
Rot. Bonds

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

(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione (PubChem CID 131719546) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione
PubChem CID131719546
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1COC(=O)CO1
InChIInChI=1S/C6H8O4.C4H4O4/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h3-4H,1-2H3;1-2H2/t3-,4-;/m0./s1
InChIKeyLCSKNASZPVZHEG-MMALYQPHSA-N
XLogP-1.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione?
The IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione (CID 131719546) is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione is C[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1COC(=O)CO1.
What is the InChIKey of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione?
The InChIKey is LCSKNASZPVZHEG-MMALYQPHSA-N. The full InChI is InChI=1S/C6H8O4.C4H4O4/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h3-4H,1-2H3;1-2H2/t3-,4-;/m0./s1.
What are the key properties of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione?
(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione has a molecular weight of 260.20 g/mol, XLogP of -1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione is sourced from PubChem (CID 131719546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).