(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

C13H14O4 — CID 102591096

IUPAC(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2C[C@@H](O1)[C@H](O)[C@@H](c1ccccc1)O2
InChIInChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13-/m1/s1
InChIKeyZPVLUTBGTWEMGV-VCDKRKBESA-N
MW234.25 g/mol
LogP1.19
Rot. Bonds1

About (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 102591096) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID102591096
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2C[C@@H](O1)[C@H](O)[C@@H](c1ccccc1)O2
InChIInChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13-/m1/s1
InChIKeyZPVLUTBGTWEMGV-VCDKRKBESA-N
XLogP1.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one
CID 163191443
[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate
CID 139083431
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 11141881
(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 124581711
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(4R,5R)-5-(hydroxymethyl)-4-phenyloxolan-2-one
CID 25179342
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one
CID 44605290
(4S,5S)-4-amino-5-phenyloxolan-2-one
CID 10867626
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 24895717

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 102591096) is (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one is O=C1C[C@H]2C[C@@H](O1)[C@H](O)[C@@H](c1ccccc1)O2.
What is the InChIKey of (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is ZPVLUTBGTWEMGV-VCDKRKBESA-N. The full InChI is InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13-/m1/s1.
What are the key properties of (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 234.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 102591096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).