[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate

C15H16O5 — CID 139083431

IUPAC[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@H](CC(=O)O2)O[C@H]1c1ccccc1
InChIInChI=1S/C15H16O5/c1-9(16)18-15-12-7-11(8-13(17)20-12)19-14(15)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-,14+,15-/m1/s1
InChIKeyGMIGSVFPWLXAFO-RJZRQDKASA-N
MW276.29 g/mol
LogP1.76
Rot. Bonds2

About [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate

[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate (PubChem CID 139083431) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate
PubChem CID139083431
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@H](CC(=O)O2)O[C@H]1c1ccccc1
InChIInChI=1S/C15H16O5/c1-9(16)18-15-12-7-11(8-13(17)20-12)19-14(15)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-,14+,15-/m1/s1
InChIKeyGMIGSVFPWLXAFO-RJZRQDKASA-N
XLogP1.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate with MolForge

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Related Compounds

(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 102591096
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 11141881
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one
CID 163191443
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790
(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 124581711
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 11149221

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate?
The IUPAC name of [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate (CID 139083431) is [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate?
The canonical SMILES for [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate is CC(=O)O[C@@H]1[C@H]2C[C@H](CC(=O)O2)O[C@H]1c1ccccc1.
What is the InChIKey of [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate?
The InChIKey is GMIGSVFPWLXAFO-RJZRQDKASA-N. The full InChI is InChI=1S/C15H16O5/c1-9(16)18-15-12-7-11(8-13(17)20-12)19-14(15)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-,14+,15-/m1/s1.
What are the key properties of [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate?
[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate has a molecular weight of 276.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate is sourced from PubChem (CID 139083431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).