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

C6H8O4 — CID 6950374

IUPAC(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@@H](C)OC1=O
InChIInChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+
InChIKeyJJTUDXZGHPGLLC-ZXZARUISSA-N
MW144.13 g/mol
LogP-0.14
Rot. Bonds

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

(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione (PubChem CID 6950374) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
PubChem CID6950374
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@@H](C)OC1=O
InChIInChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+
InChIKeyJJTUDXZGHPGLLC-ZXZARUISSA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione?
The IUPAC name of (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione (CID 6950374) is (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione?
The canonical SMILES for (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione is C[C@@H]1OC(=O)[C@@H](C)OC1=O.
What is the InChIKey of (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione?
The InChIKey is JJTUDXZGHPGLLC-ZXZARUISSA-N. The full InChI is InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+.
What are the key properties of (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione?
(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione has a molecular weight of 144.13 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 6950374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).