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

C23H31NO5 — CID 139583209

IUPAC4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
SMILESCC[C@@H](CO)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C23H31NO5/c1-5-16(13-25)21-14(2)11-15(3)22(29-21)19-20(26)18(12-24(28-4)23(19)27)17-9-7-6-8-10-17/h6-10,12,14-16,21-22,25-26H,5,11,13H2,1-4H3/t14-,15+,16-,21-,22+/m0/s1
InChIKeyOTRRFAJXBBJDQG-VTEXIKTKSA-N
MW401.50 g/mol
LogP3.40
Rot. Bonds6

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

4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one (PubChem CID 139583209) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
PubChem CID139583209
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
SMILESCC[C@@H](CO)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C23H31NO5/c1-5-16(13-25)21-14(2)11-15(3)22(29-21)19-20(26)18(12-24(28-4)23(19)27)17-9-7-6-8-10-17/h6-10,12,14-16,21-22,25-26H,5,11,13H2,1-4H3/t14-,15+,16-,21-,22+/m0/s1
InChIKeyOTRRFAJXBBJDQG-VTEXIKTKSA-N
XLogP3.40
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one?
The IUPAC name of 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one (CID 139583209) is 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one is CC[C@@H](CO)[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 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one?
The InChIKey is OTRRFAJXBBJDQG-VTEXIKTKSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-16(13-25)21-14(2)11-15(3)22(29-21)19-20(26)18(12-24(28-4)23(19)27)17-9-7-6-8-10-17/h6-10,12,14-16,21-22,25-26H,5,11,13H2,1-4H3/t14-,15+,16-,21-,22+/m0/s1.
What are the key properties of 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one?
4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one has a molecular weight of 401.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2S)-1-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one is sourced from PubChem (CID 139583209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).