3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one

C10H18O6 — CID 589269

IUPAC3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
SMILESCOCC1OC(=O)C(OC)C(OC)C1OC
InChIInChI=1S/C10H18O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-9H,5H2,1-4H3
InChIKeyVKQXSSPDIRLBRM-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.40
Rot. Bonds5

About 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one

3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one (PubChem CID 589269) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one.

Molecular Properties

Compound Name3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
PubChem CID589269
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
SMILESCOCC1OC(=O)C(OC)C(OC)C1OC
InChIInChI=1S/C10H18O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-9H,5H2,1-4H3
InChIKeyVKQXSSPDIRLBRM-UHFFFAOYSA-N
XLogP-0.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,4,5,6-Penta-O-acetyl-D-glucose
CID 92972
Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate
CID 53389279
Acetobromo-alpha-D-glucuronic acid methyl ester
CID 88785
(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate
CID 11176946
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
D-galactose, 2,3,4,5,6-pentaacetate
CID 81232
Penta-O-acetyl-D-gluconic acid
CID 2825764

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
The IUPAC name of 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one (CID 589269) is 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one.
What is the SMILES notation for 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
The canonical SMILES for 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one is COCC1OC(=O)C(OC)C(OC)C1OC.
What is the InChIKey of 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
The InChIKey is VKQXSSPDIRLBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-9H,5H2,1-4H3.
What are the key properties of 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one has a molecular weight of 234.25 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one is sourced from PubChem (CID 589269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).