(3S,4R)-3,4-diphenyloxan-2-one

C17H16O2 — CID 102139812

IUPAC(3S,4R)-3,4-diphenyloxan-2-one
SMILESO=C1OCC[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H16O2/c18-17-16(14-9-5-2-6-10-14)15(11-12-19-17)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+/m0/s1
InChIKeyKLAKGBROIMGXKR-JKSUJKDBSA-N
MW252.31 g/mol
LogP3.50
Rot. Bonds2

About (3S,4R)-3,4-diphenyloxan-2-one

(3S,4R)-3,4-diphenyloxan-2-one (PubChem CID 102139812) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,4R)-3,4-diphenyloxan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,4-diphenyloxan-2-one
PubChem CID102139812
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(3S,4R)-3,4-diphenyloxan-2-one
SMILESO=C1OCC[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H16O2/c18-17-16(14-9-5-2-6-10-14)15(11-12-19-17)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+/m0/s1
InChIKeyKLAKGBROIMGXKR-JKSUJKDBSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-3-naphthalen-2-yl-4-phenyloxolan-2-one
CID 122222249
(3aR,6S,6aS)-6-phenyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11252672
(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one
CID 10822521
(4R,4aR,5S)-4-methyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one
CID 10680866
(3R,4R)-3-(4-fluorophenyl)-4-(2-phenylethyl)oxan-2-one
CID 134918332
4-phenyl-1,3-dioxan-2-one
CID 14661659
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
3-phenyloxolane-2-carboxylic acid
CID 122200609
(2-oxooxolan-3-yl)-triphenylphosphanium
CID 6332532
(1R,2S,4S,5R)-2,4-diphenyl-8-oxabicyclo[3.2.1]octan-3-one
CID 98624727
3-(3-diphenylphosphanylphenyl)oxolan-2-one
CID 88785207
(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 10560670

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-diphenyloxan-2-one?
The IUPAC name of (3S,4R)-3,4-diphenyloxan-2-one (CID 102139812) is (3S,4R)-3,4-diphenyloxan-2-one.
What is the SMILES notation for (3S,4R)-3,4-diphenyloxan-2-one?
The canonical SMILES for (3S,4R)-3,4-diphenyloxan-2-one is O=C1OCC[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3,4-diphenyloxan-2-one?
The InChIKey is KLAKGBROIMGXKR-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16O2/c18-17-16(14-9-5-2-6-10-14)15(11-12-19-17)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-3,4-diphenyloxan-2-one?
(3S,4R)-3,4-diphenyloxan-2-one has a molecular weight of 252.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-diphenyloxan-2-one is sourced from PubChem (CID 102139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).