(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

C13H14O5 — CID 124581711

IUPAC(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H](O1)[C@H]2O
InChIInChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11-,12-,13+/m1/s1
InChIKeyXIHDWURQMYWEBZ-GIVNFFOOSA-N
MW250.25 g/mol
LogP0.16
Rot. Bonds1

About (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 124581711) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID124581711
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H](O1)[C@H]2O
InChIInChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11-,12-,13+/m1/s1
InChIKeyXIHDWURQMYWEBZ-GIVNFFOOSA-N
XLogP0.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

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CID 44605290
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CID 102591096
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10083438
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10402189
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CID 163191443
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CID 51415619
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(4S,5S)-4-amino-5-phenyloxolan-2-one
CID 10867626
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
(4S,5R)-4-amino-5-phenyloxolan-2-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 124581711) is (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one is O=C1C[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H](O1)[C@H]2O.
What is the InChIKey of (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is XIHDWURQMYWEBZ-GIVNFFOOSA-N. The full InChI is InChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11-,12-,13+/m1/s1.
What are the key properties of (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 250.25 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 124581711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).