methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

C28H46O11 — CID 59065348

IUPACmethyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCC(=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/C28H46O11/c1-25(2,3)15(29)14-35-21-19(39-24(33)28(10,11)12)17(38-23(32)27(7,8)9)16(18(36-21)20(30)34-13)37-22(31)26(4,5)6/h16-19,21H,14H2,1-13H3
InChIKeySIOGJAXQARBMFW-UHFFFAOYSA-N
MW558.67 g/mol
LogP3.39
Rot. Bonds7

About methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 59065348) has the molecular formula C28H46O11 and a molecular weight of 558.67 g/mol. Its IUPAC name is methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
PubChem CID59065348
Molecular FormulaC28H46O11
Molecular Weight558.67 g/mol
Exact Mass558.30
IUPAC Namemethyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCC(=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/C28H46O11/c1-25(2,3)15(29)14-35-21-19(39-24(33)28(10,11)12)17(38-23(32)27(7,8)9)16(18(36-21)20(30)34-13)37-22(31)26(4,5)6/h16-19,21H,14H2,1-13H3
InChIKeySIOGJAXQARBMFW-UHFFFAOYSA-N
XLogP3.39
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 53.39
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 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 59065348) is methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is COC(=O)C1OC(OCC(=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 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The InChIKey is SIOGJAXQARBMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O11/c1-25(2,3)15(29)14-35-21-19(39-24(33)28(10,11)12)17(38-23(32)27(7,8)9)16(18(36-21)20(30)34-13)37-22(31)26(4,5)6/h16-19,21H,14H2,1-13H3.
What are the key properties of methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 558.67 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 59065348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).