1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

C19H28O8 — CID 18336270

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C19H28O8/c1-4-19(2,3)18(23)25-10-9-24-15(20)7-8-16(21)26-13-6-5-12-11-14(13)27-17(12)22/h12-14H,4-11H2,1-3H3
InChIKeyAAEVZEILJSUBLP-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.93
Rot. Bonds9

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (PubChem CID 18336270) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
PubChem CID18336270
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C19H28O8/c1-4-19(2,3)18(23)25-10-9-24-15(20)7-8-16(21)26-13-6-5-12-11-14(13)27-17(12)22/h12-14H,4-11H2,1-3H3
InChIKeyAAEVZEILJSUBLP-UHFFFAOYSA-N
XLogP1.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (CID 18336270) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The InChIKey is AAEVZEILJSUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O8/c1-4-19(2,3)18(23)25-10-9-24-15(20)7-8-16(21)26-13-6-5-12-11-14(13)27-17(12)22/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate has a molecular weight of 384.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is sourced from PubChem (CID 18336270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).