[(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate

C14H18O5 — CID 133083997

IUPAC[(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C(=O)C[C@@H]1C21CCCCC1=O
InChIInChI=1S/C14H18O5/c1-8(15)18-7-11-9-6-10(16)13(19-11)14(9)5-3-2-4-12(14)17/h9,11,13H,2-7H2,1H3/t9-,11+,13-,14?/m0/s1
InChIKeyHQOKEXJVKXLDGY-DBSUQKISSA-N
MW266.29 g/mol
LogP1.04
Rot. Bonds2

About [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate

[(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate (PubChem CID 133083997) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate
PubChem CID133083997
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C(=O)C[C@@H]1C21CCCCC1=O
InChIInChI=1S/C14H18O5/c1-8(15)18-7-11-9-6-10(16)13(19-11)14(9)5-3-2-4-12(14)17/h9,11,13H,2-7H2,1H3/t9-,11+,13-,14?/m0/s1
InChIKeyHQOKEXJVKXLDGY-DBSUQKISSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate?
The IUPAC name of [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate (CID 133083997) is [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate.
What is the SMILES notation for [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate?
The canonical SMILES for [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2C(=O)C[C@@H]1C21CCCCC1=O.
What is the InChIKey of [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate?
The InChIKey is HQOKEXJVKXLDGY-DBSUQKISSA-N. The full InChI is InChI=1S/C14H18O5/c1-8(15)18-7-11-9-6-10(16)13(19-11)14(9)5-3-2-4-12(14)17/h9,11,13H,2-7H2,1H3/t9-,11+,13-,14?/m0/s1.
What are the key properties of [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate?
[(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate has a molecular weight of 266.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-2',6-dioxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclohexane]-3-yl]methyl acetate is sourced from PubChem (CID 133083997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).