[(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate

C12H18O5 — CID 10354371

IUPAC[(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](CO)[C@H]2CCC[C@@H]1C2=O
InChIInChI=1S/C12H18O5/c1-7(14)16-6-11-9-4-2-3-8(12(9)15)10(5-13)17-11/h8-11,13H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyVWIWIYFXNBYQAH-YTWAJWBKSA-N
MW242.27 g/mol
LogP0.29
Rot. Bonds3

About [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate

[(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate (PubChem CID 10354371) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate
PubChem CID10354371
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](CO)[C@H]2CCC[C@@H]1C2=O
InChIInChI=1S/C12H18O5/c1-7(14)16-6-11-9-4-2-3-8(12(9)15)10(5-13)17-11/h8-11,13H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyVWIWIYFXNBYQAH-YTWAJWBKSA-N
XLogP0.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate?
The IUPAC name of [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate (CID 10354371) is [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](CO)[C@H]2CCC[C@@H]1C2=O.
What is the InChIKey of [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate?
The InChIKey is VWIWIYFXNBYQAH-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(14)16-6-11-9-4-2-3-8(12(9)15)10(5-13)17-11/h8-11,13H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate?
[(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate has a molecular weight of 242.27 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-4-(hydroxymethyl)-9-oxo-3-oxabicyclo[3.3.1]nonan-2-yl]methyl acetate is sourced from PubChem (CID 10354371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).