3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one

C23H31NO4 — CID 54729474

IUPAC3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one
SMILESCC[C@@H](C)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C23H31NO4/c1-6-14(2)21-15(3)12-16(4)22(28-21)19-20(25)18(13-24(27-5)23(19)26)17-10-8-7-9-11-17/h7-11,13-16,21-22,25H,6,12H2,1-5H3/t14-,15+,16-,21-,22-/m1/s1
InChIKeyWGEGPIRBSMWCPA-YFNGHYIGSA-N
MW385.50 g/mol
LogP4.43
Rot. Bonds5

About 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one

3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one (PubChem CID 54729474) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one.

Molecular Properties

Compound Name3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one
PubChem CID54729474
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one
SMILESCC[C@@H](C)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C23H31NO4/c1-6-14(2)21-15(3)12-16(4)22(28-21)19-20(25)18(13-24(27-5)23(19)26)17-10-8-7-9-11-17/h7-11,13-16,21-22,25H,6,12H2,1-5H3/t14-,15+,16-,21-,22-/m1/s1
InChIKeyWGEGPIRBSMWCPA-YFNGHYIGSA-N
XLogP4.43
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one?
The IUPAC name of 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one (CID 54729474) is 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one.
What is the SMILES notation for 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one?
The canonical SMILES for 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one is CC[C@@H](C)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one?
The InChIKey is WGEGPIRBSMWCPA-YFNGHYIGSA-N. The full InChI is InChI=1S/C23H31NO4/c1-6-14(2)21-15(3)12-16(4)22(28-21)19-20(25)18(13-24(27-5)23(19)26)17-10-8-7-9-11-17/h7-11,13-16,21-22,25H,6,12H2,1-5H3/t14-,15+,16-,21-,22-/m1/s1.
What are the key properties of 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one?
3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one has a molecular weight of 385.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-4-hydroxy-1-methoxy-5-phenylpyridin-2-one is sourced from PubChem (CID 54729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).