trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione

C16H20O4 — CID 53299559

IUPACtrans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione
SMILESO=C1CCCCCC(=O)[C@H](O)C[C@H](c2ccccc2)O1
InChIInChI=1S/C16H20O4/c17-13-9-5-2-6-10-16(19)20-15(11-14(13)18)12-7-3-1-4-8-12/h1,3-4,7-8,14-15,18H,2,5-6,9-11H2/t14-,15-/m1/s1
InChIKeyQMMGPVBDSMILTN-HUUCEWRRSA-N
MW276.33 g/mol
LogP2.56
Rot. Bonds1

About trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione

trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione (PubChem CID 53299559) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione.

Molecular Properties

Compound Nametrans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione
PubChem CID53299559
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nametrans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione
SMILESO=C1CCCCCC(=O)[C@H](O)C[C@H](c2ccccc2)O1
InChIInChI=1S/C16H20O4/c17-13-9-5-2-6-10-16(19)20-15(11-14(13)18)12-7-3-1-4-8-12/h1,3-4,7-8,14-15,18H,2,5-6,9-11H2/t14-,15-/m1/s1
InChIKeyQMMGPVBDSMILTN-HUUCEWRRSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione?
The IUPAC name of trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione (CID 53299559) is trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione.
What is the SMILES notation for trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione?
The canonical SMILES for trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione is O=C1CCCCCC(=O)[C@H](O)C[C@H](c2ccccc2)O1.
What is the InChIKey of trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione?
The InChIKey is QMMGPVBDSMILTN-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H20O4/c17-13-9-5-2-6-10-16(19)20-15(11-14(13)18)12-7-3-1-4-8-12/h1,3-4,7-8,14-15,18H,2,5-6,9-11H2/t14-,15-/m1/s1.
What are the key properties of trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione?
trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione has a molecular weight of 276.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(9R,11R)-9-hydroxy-11-phenyl-oxacycloundecane-2,8-dione is sourced from PubChem (CID 53299559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).