(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

C11H20O6 — CID 134905186

IUPAC(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCC[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O
InChIInChI=1S/C11H20O6/c1-6-7(12)8-9(13)17-11(3,15-5)10(2,14-4)16-8/h7-8,12H,6H2,1-5H3/t7-,8+,10-,11-/m0/s1
InChIKeyZQRBXWOGKMGXLH-OEIWMXHLSA-N
MW248.27 g/mol
LogP0.42
Rot. Bonds4

About (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 134905186) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID134905186
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCC[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O
InChIInChI=1S/C11H20O6/c1-6-7(12)8-9(13)17-11(3,15-5)10(2,14-4)16-8/h7-8,12H,6H2,1-5H3/t7-,8+,10-,11-/m0/s1
InChIKeyZQRBXWOGKMGXLH-OEIWMXHLSA-N
XLogP0.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-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

a,a-Diathoxy-n-valeriansaure
CID 88474571
2,3-o-Isopropylidene-l-lyxonolactone
CID 91112319
Diglyceride acetate
CID 129662542
Methyl 3-hydroxy-2,2-dimethoxy-4-methylpentanoate
CID 338810
[(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] acetate
CID 11379256
(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11460073
(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159524
(3R,5S,6S)-3-[(1R)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159525
(3R,5S,6S)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159526
ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyacetate
CID 122206731
Meth-oxydiglyceride
CID 129725240
Diglyceride adipate
CID 129727916

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 134905186) is (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is CC[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O.
What is the InChIKey of (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is ZQRBXWOGKMGXLH-OEIWMXHLSA-N. The full InChI is InChI=1S/C11H20O6/c1-6-7(12)8-9(13)17-11(3,15-5)10(2,14-4)16-8/h7-8,12H,6H2,1-5H3/t7-,8+,10-,11-/m0/s1.
What are the key properties of (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 248.27 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 134905186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).