(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one

C6H10O4 — CID 129171742

IUPAC(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
SMILESC[C@@H]1OC(O)[C@H](C)OC1=O
InChIInChI=1S/C6H10O4/c1-3-5(7)10-4(2)6(8)9-3/h3-5,7H,1-2H3/t3-,4-,5?/m0/s1
InChIKeyIBWZPQFFDQZVOR-QRHDOFTISA-N
MW146.14 g/mol
LogP-0.34
Rot. Bonds

About (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one

(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one (PubChem CID 129171742) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
PubChem CID129171742
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
SMILESC[C@@H]1OC(O)[C@H](C)OC1=O
InChIInChI=1S/C6H10O4/c1-3-5(7)10-4(2)6(8)9-3/h3-5,7H,1-2H3/t3-,4-,5?/m0/s1
InChIKeyIBWZPQFFDQZVOR-QRHDOFTISA-N
XLogP-0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one 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

5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
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;(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
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
CID 173156973

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one (CID 129171742) is (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one is C[C@@H]1OC(O)[C@H](C)OC1=O.
What is the InChIKey of (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is IBWZPQFFDQZVOR-QRHDOFTISA-N. The full InChI is InChI=1S/C6H10O4/c1-3-5(7)10-4(2)6(8)9-3/h3-5,7H,1-2H3/t3-,4-,5?/m0/s1.
What are the key properties of (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one?
(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 146.14 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 129171742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).