(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate

C16H22O8 — CID 155764572

IUPAC(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OCCC1C(=O)OC1CCOC1=O
InChIInChI=1S/C16H22O8/c1-4-16(2,3)15(20)24-11-9(5-7-22-14(11)19)12(17)23-10-6-8-21-13(10)18/h9-11H,4-8H2,1-3H3
InChIKeyWAZAVGJOFSFEGF-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.76
Rot. Bonds5

About (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate

(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate (PubChem CID 155764572) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
PubChem CID155764572
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OCCC1C(=O)OC1CCOC1=O
InChIInChI=1S/C16H22O8/c1-4-16(2,3)15(20)24-11-9(5-7-22-14(11)19)12(17)23-10-6-8-21-13(10)18/h9-11H,4-8H2,1-3H3
InChIKeyWAZAVGJOFSFEGF-UHFFFAOYSA-N
XLogP0.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate (CID 155764572) is (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate is CCC(C)(C)C(=O)OC1C(=O)OCCC1C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate?
The InChIKey is WAZAVGJOFSFEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-4-16(2,3)15(20)24-11-9(5-7-22-14(11)19)12(17)23-10-6-8-21-13(10)18/h9-11H,4-8H2,1-3H3.
What are the key properties of (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate?
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate is sourced from PubChem (CID 155764572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).