[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate

C14H18O6 — CID 58105954

IUPAC[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate
SMILESO=C(CO)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H18O6/c15-6-11(16)19-7-12(17)20-14-3-8-1-9(4-14)13(18)10(2-8)5-14/h8-10,15H,1-7H2
InChIKeyZRCVYPKYFBNMML-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.21
Rot. Bonds4

About [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate

[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate (PubChem CID 58105954) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate
PubChem CID58105954
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate
SMILESO=C(CO)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H18O6/c15-6-11(16)19-7-12(17)20-14-3-8-1-9(4-14)13(18)10(2-8)5-14/h8-10,15H,1-7H2
InChIKeyZRCVYPKYFBNMML-UHFFFAOYSA-N
XLogP0.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate?
The IUPAC name of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate (CID 58105954) is [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate.
What is the SMILES notation for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate?
The canonical SMILES for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate is O=C(CO)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate?
The InChIKey is ZRCVYPKYFBNMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c15-6-11(16)19-7-12(17)20-14-3-8-1-9(4-14)13(18)10(2-8)5-14/h8-10,15H,1-7H2.
What are the key properties of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate?
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate has a molecular weight of 282.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-hydroxyacetate is sourced from PubChem (CID 58105954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).