methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate

C14H20O9 — CID 58676687

IUPACmethyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(OC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6-10(20-7(2)15)12(13(18)19-5)23-14(22-9(4)17)11(6)21-8(3)16/h6,10-12,14H,1-5H3
InChIKeyRFGRNEQOLVQHFH-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.05
Rot. Bonds4

About methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate

methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate (PubChem CID 58676687) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate
PubChem CID58676687
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Namemethyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(OC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6-10(20-7(2)15)12(13(18)19-5)23-14(22-9(4)17)11(6)21-8(3)16/h6,10-12,14H,1-5H3
InChIKeyRFGRNEQOLVQHFH-UHFFFAOYSA-N
XLogP-0.05
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Valproic acid glucuronide
CID 88111
Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
beta-D-Glucopyranuronic acid, 1-(3-methylbutanoate)
CID 137383
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163
beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxane-2-carboxylic acid
CID 154699500
Dricoid
CID 131752735
methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
CID 162888423

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate?
The IUPAC name of methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate (CID 58676687) is methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate?
The canonical SMILES for methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate is COC(=O)C1OC(OC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate?
The InChIKey is RFGRNEQOLVQHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O9/c1-6-10(20-7(2)15)12(13(18)19-5)23-14(22-9(4)17)11(6)21-8(3)16/h6,10-12,14H,1-5H3.
What are the key properties of methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate?
methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate has a molecular weight of 332.31 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,6-triacetyloxy-4-methyloxane-2-carboxylate is sourced from PubChem (CID 58676687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).