methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate

C33H56O11 — CID 4866756

IUPACmethyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate
SMILESCCC(CC)(C(=O)OC)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C33H56O11/c1-16-33(17-2,28(38)39-15)23-22(44-27(37)32(12,13)14)21(43-26(36)31(9,10)11)20(42-25(35)30(6,7)8)19(41-23)18-40-24(34)29(3,4)5/h19-23H,16-18H2,1-15H3
InChIKeyYCSJYWJBMSYIAB-UHFFFAOYSA-N
MW628.80 g/mol
LogP5.20
Rot. Bonds9

About methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate

methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate (PubChem CID 4866756) has the molecular formula C33H56O11 and a molecular weight of 628.80 g/mol. Its IUPAC name is methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate
PubChem CID4866756
Molecular FormulaC33H56O11
Molecular Weight628.80 g/mol
Exact Mass628.38
IUPAC Namemethyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate
SMILESCCC(CC)(C(=O)OC)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C33H56O11/c1-16-33(17-2,28(38)39-15)23-22(44-27(37)32(12,13)14)21(43-26(36)31(9,10)11)20(42-25(35)30(6,7)8)19(41-23)18-40-24(34)29(3,4)5/h19-23H,16-18H2,1-15H3
InChIKeyYCSJYWJBMSYIAB-UHFFFAOYSA-N
XLogP5.20
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate?
The IUPAC name of methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate (CID 4866756) is methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate is CCC(CC)(C(=O)OC)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate?
The InChIKey is YCSJYWJBMSYIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O11/c1-16-33(17-2,28(38)39-15)23-22(44-27(37)32(12,13)14)21(43-26(36)31(9,10)11)20(42-25(35)30(6,7)8)19(41-23)18-40-24(34)29(3,4)5/h19-23H,16-18H2,1-15H3.
What are the key properties of methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate?
methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate has a molecular weight of 628.80 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 4866756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).