[2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate

C16H22O5 — CID 58105947

IUPAC[2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate
SMILESO=C(CO)OCC(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22O5/c17-6-13(18)20-7-14(19)21-12-5-10-4-11(12)16-9-2-1-8(3-9)15(10)16/h8-12,15-17H,1-7H2
InChIKeyXIEJLVWPGVJPOK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.14
Rot. Bonds4

About [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate

[2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate (PubChem CID 58105947) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate
PubChem CID58105947
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate
SMILESO=C(CO)OCC(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22O5/c17-6-13(18)20-7-14(19)21-12-5-10-4-11(12)16-9-2-1-8(3-9)15(10)16/h8-12,15-17H,1-7H2
InChIKeyXIEJLVWPGVJPOK-UHFFFAOYSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate?
The IUPAC name of [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate (CID 58105947) is [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate.
What is the SMILES notation for [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate?
The canonical SMILES for [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate is O=C(CO)OCC(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate?
The InChIKey is XIEJLVWPGVJPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c17-6-13(18)20-7-14(19)21-12-5-10-4-11(12)16-9-2-1-8(3-9)15(10)16/h8-12,15-17H,1-7H2.
What are the key properties of [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate?
[2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate has a molecular weight of 294.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate is sourced from PubChem (CID 58105947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).