(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate

C14H17ClO5 — CID 129263937

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
SMILESO=C(Cl)CCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C14H17ClO5/c15-11(16)1-2-12(17)20-13-8-3-7-4-9(6-8)14(18)19-10(13)5-7/h7-10,13H,1-6H2
InChIKeyHCBXKCFEQVOKMI-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.81
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate (PubChem CID 129263937) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
PubChem CID129263937
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
SMILESO=C(Cl)CCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C14H17ClO5/c15-11(16)1-2-12(17)20-13-8-3-7-4-9(6-8)14(18)19-10(13)5-7/h7-10,13H,1-6H2
InChIKeyHCBXKCFEQVOKMI-UHFFFAOYSA-N
XLogP1.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate (CID 129263937) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate is O=C(Cl)CCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate?
The InChIKey is HCBXKCFEQVOKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c15-11(16)1-2-12(17)20-13-8-3-7-4-9(6-8)14(18)19-10(13)5-7/h7-10,13H,1-6H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate has a molecular weight of 300.74 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate is sourced from PubChem (CID 129263937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).