(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one

C14H16O4 — CID 163191443

IUPAC(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one
SMILESO=C1CC[C@@H]2C[C@H](O1)[C@H](O)[C@@H](c1ccccc1)O2
InChIInChI=1S/C14H16O4/c15-12-7-6-10-8-11(18-12)13(16)14(17-10)9-4-2-1-3-5-9/h1-5,10-11,13-14,16H,6-8H2/t10-,11+,13+,14-/m1/s1
InChIKeyWGKQZSRLUUFXQK-UVLXDEKHSA-N
MW248.28 g/mol
LogP1.58
Rot. Bonds1

About (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one

(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one (PubChem CID 163191443) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one.

Molecular Properties

Compound Name(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one
PubChem CID163191443
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one
SMILESO=C1CC[C@@H]2C[C@H](O1)[C@H](O)[C@@H](c1ccccc1)O2
InChIInChI=1S/C14H16O4/c15-12-7-6-10-8-11(18-12)13(16)14(17-10)9-4-2-1-3-5-9/h1-5,10-11,13-14,16H,6-8H2/t10-,11+,13+,14-/m1/s1
InChIKeyWGKQZSRLUUFXQK-UVLXDEKHSA-N
XLogP1.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one 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,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 124581711
5-phenyloxolan-2-one
CID 13884
(5S,6R)-5-chloro-6-phenyloxan-2-one
CID 102192941
[(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
5-phenyloxocane-2,8-dione
CID 83888033
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione
CID 53299559
(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane
CID 100962533
(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
CID 51415619
3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 134693339

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one?
The IUPAC name of (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one (CID 163191443) is (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one.
What is the SMILES notation for (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one?
The canonical SMILES for (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one is O=C1CC[C@@H]2C[C@H](O1)[C@H](O)[C@@H](c1ccccc1)O2.
What is the InChIKey of (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one?
The InChIKey is WGKQZSRLUUFXQK-UVLXDEKHSA-N. The full InChI is InChI=1S/C14H16O4/c15-12-7-6-10-8-11(18-12)13(16)14(17-10)9-4-2-1-3-5-9/h1-5,10-11,13-14,16H,6-8H2/t10-,11+,13+,14-/m1/s1.
What are the key properties of (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one?
(1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,9S)-9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one is sourced from PubChem (CID 163191443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).