methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate

C18H28O10 — CID 91752374

IUPACmethyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O10/c1-9(2)7-8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3
InChIKeyQJLSBRRINCGZRM-UHFFFAOYSA-N
MW404.41 g/mol
LogP0.74
Rot. Bonds8

About methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate (PubChem CID 91752374) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
PubChem CID91752374
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O10/c1-9(2)7-8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3
InChIKeyQJLSBRRINCGZRM-UHFFFAOYSA-N
XLogP0.74
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid
CID 20717005
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 53831690
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid
CID 66709879
(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 69607982
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

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate (CID 91752374) is methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate is COC(=O)C1OC(OCCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
The InChIKey is QJLSBRRINCGZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O10/c1-9(2)7-8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate is sourced from PubChem (CID 91752374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).