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

C23H31NO5 — CID 139583243

IUPAC4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
SMILESCOn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)[C@H](C)O)[C@@H](C)C[C@H]2C)c1=O
InChIInChI=1S/C23H31NO5/c1-13-11-14(2)22(29-21(13)15(3)16(4)25)19-20(26)18(12-24(28-5)23(19)27)17-9-7-6-8-10-17/h6-10,12-16,21-22,25-26H,11H2,1-5H3/t13-,14+,15+,16-,21-,22+/m0/s1
InChIKeySHGAESAOOZYSHY-FNUUGWLLSA-N
MW401.50 g/mol
LogP3.40
Rot. Bonds5

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

4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one (PubChem CID 139583243) 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-[(2R,3S)-3-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-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
PubChem CID139583243
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
SMILESCOn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)[C@H](C)O)[C@@H](C)C[C@H]2C)c1=O
InChIInChI=1S/C23H31NO5/c1-13-11-14(2)22(29-21(13)15(3)16(4)25)19-20(26)18(12-24(28-5)23(19)27)17-9-7-6-8-10-17/h6-10,12-16,21-22,25-26H,11H2,1-5H3/t13-,14+,15+,16-,21-,22+/m0/s1
InChIKeySHGAESAOOZYSHY-FNUUGWLLSA-N
XLogP3.40
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-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-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one (CID 139583243) is 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-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-[(2R,3S)-3-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-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one is COn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)[C@H](C)O)[C@@H](C)C[C@H]2C)c1=O.
What is the InChIKey of 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one?
The InChIKey is SHGAESAOOZYSHY-FNUUGWLLSA-N. The full InChI is InChI=1S/C23H31NO5/c1-13-11-14(2)22(29-21(13)15(3)16(4)25)19-20(26)18(12-24(28-5)23(19)27)17-9-7-6-8-10-17/h6-10,12-16,21-22,25-26H,11H2,1-5H3/t13-,14+,15+,16-,21-,22+/m0/s1.
What are the key properties of 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one?
4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-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, 5 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-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one is sourced from PubChem (CID 139583243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).