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

C10H18O6 — CID 101159524

IUPAC(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@@]1(C)OC(=O)[C@@H]([C@@H](C)O)O[C@]1(C)OC
InChIInChI=1S/C10H18O6/c1-6(11)7-8(12)16-10(3,14-5)9(2,13-4)15-7/h6-7,11H,1-5H3/t6-,7-,9+,10+/m1/s1
InChIKeyZJYRKUXVEIYFPW-XFFJFQIUSA-N
MW234.25 g/mol
LogP0.03
Rot. Bonds3

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

(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 101159524) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID101159524
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@@]1(C)OC(=O)[C@@H]([C@@H](C)O)O[C@]1(C)OC
InChIInChI=1S/C10H18O6/c1-6(11)7-8(12)16-10(3,14-5)9(2,13-4)15-7/h6-7,11H,1-5H3/t6-,7-,9+,10+/m1/s1
InChIKeyZJYRKUXVEIYFPW-XFFJFQIUSA-N
XLogP0.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one with MolForge

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Related Compounds

2,2,5-Trimethyl-1,3-dioxolane-4-carboxylic acid
CID 315257
Methyl (4r,5s)-5-hydroxymethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11830206
rac-(2R,3R)-3-methyl-1,4-dioxane-2-carboxylic acid
CID 131575081
ethyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 11063533
2-(3-Hydroxybutanoyloxy)propanoic acid
CID 54343942
Diglyceride acetate
CID 129662542
Triglyceride tributyrate
CID 155701938
ethyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 11805812
Methyl 5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 13195893
Ethyl (2,2-dimethyl-1,3-dioxolan-4-yl)(hydroxy)acetate
CID 14056384
ethyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 11106455
methyl (2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11333772

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 101159524) is (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is CO[C@@]1(C)OC(=O)[C@@H]([C@@H](C)O)O[C@]1(C)OC.
What is the InChIKey of (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is ZJYRKUXVEIYFPW-XFFJFQIUSA-N. The full InChI is InChI=1S/C10H18O6/c1-6(11)7-8(12)16-10(3,14-5)9(2,13-4)15-7/h6-7,11H,1-5H3/t6-,7-,9+,10+/m1/s1.
What are the key properties of (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 101159524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).