(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione

C6H8O5 — CID 59819049

IUPAC(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@H](CO)OC1=O
InChIInChI=1S/C6H8O5/c1-3-5(8)11-4(2-7)6(9)10-3/h3-4,7H,2H2,1H3/t3-,4-/m0/s1
InChIKeyFRFKRLVPJOHEIB-IMJSIDKUSA-N
MW160.12 g/mol
LogP-1.16
Rot. Bonds1

About (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione

(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione (PubChem CID 59819049) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
PubChem CID59819049
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@H](CO)OC1=O
InChIInChI=1S/C6H8O5/c1-3-5(8)11-4(2-7)6(9)10-3/h3-4,7H,2H2,1H3/t3-,4-/m0/s1
InChIKeyFRFKRLVPJOHEIB-IMJSIDKUSA-N
XLogP-1.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione?
The IUPAC name of (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione (CID 59819049) is (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione?
The canonical SMILES for (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione is C[C@@H]1OC(=O)[C@H](CO)OC1=O.
What is the InChIKey of (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione?
The InChIKey is FRFKRLVPJOHEIB-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H8O5/c1-3-5(8)11-4(2-7)6(9)10-3/h3-4,7H,2H2,1H3/t3-,4-/m0/s1.
What are the key properties of (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione?
(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione has a molecular weight of 160.12 g/mol, XLogP of -1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 59819049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).