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

C17H26O10 — CID 91752370

IUPACmethyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H26O10/c1-8(2)7-23-17-15(26-11(5)20)13(25-10(4)19)12(24-9(3)18)14(27-17)16(21)22-6/h8,12-15,17H,7H2,1-6H3
InChIKeyCPMQMPQIVULEAS-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.35
Rot. Bonds7

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

methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate (PubChem CID 91752370) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate
PubChem CID91752370
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H26O10/c1-8(2)7-23-17-15(26-11(5)20)13(25-10(4)19)12(24-9(3)18)14(27-17)16(21)22-6/h8,12-15,17H,7H2,1-6H3
InChIKeyCPMQMPQIVULEAS-UHFFFAOYSA-N
XLogP0.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.35
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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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate (CID 91752370) is methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate is COC(=O)C1OC(OCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate?
The InChIKey is CPMQMPQIVULEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10/c1-8(2)7-23-17-15(26-11(5)20)13(25-10(4)19)12(24-9(3)18)14(27-17)16(21)22-6/h8,12-15,17H,7H2,1-6H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(2-methylpropoxy)oxane-2-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 0.35, 7 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-(2-methylpropoxy)oxane-2-carboxylate is sourced from PubChem (CID 91752370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).