(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one

C15H14O3 — CID 102410309

IUPAC(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC(=O)[C@@H]1C[C@@]2(c3ccccc3)OC1C=CC2=O
InChIInChI=1S/C15H14O3/c1-10(16)12-9-15(11-5-3-2-4-6-11)14(17)8-7-13(12)18-15/h2-8,12-13H,9H2,1H3/t12-,13?,15-/m0/s1
InChIKeyFFMBBUMSXMWWRH-YOYPFHDYSA-N
MW242.27 g/mol
LogP2.01
Rot. Bonds2

About (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one

(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 102410309) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID102410309
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC(=O)[C@@H]1C[C@@]2(c3ccccc3)OC1C=CC2=O
InChIInChI=1S/C15H14O3/c1-10(16)12-9-15(11-5-3-2-4-6-11)14(17)8-7-13(12)18-15/h2-8,12-13H,9H2,1H3/t12-,13?,15-/m0/s1
InChIKeyFFMBBUMSXMWWRH-YOYPFHDYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 102410309) is (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one is CC(=O)[C@@H]1C[C@@]2(c3ccccc3)OC1C=CC2=O.
What is the InChIKey of (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is FFMBBUMSXMWWRH-YOYPFHDYSA-N. The full InChI is InChI=1S/C15H14O3/c1-10(16)12-9-15(11-5-3-2-4-6-11)14(17)8-7-13(12)18-15/h2-8,12-13H,9H2,1H3/t12-,13?,15-/m0/s1.
What are the key properties of (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 242.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 102410309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).