[(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate

C25H33NO6 — CID 139584871

IUPAC[(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
SMILESCC[C@@H](COC(C)=O)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C25H33NO6/c1-6-18(14-31-17(4)27)23-15(2)12-16(3)24(32-23)21-22(28)20(13-26(30-5)25(21)29)19-10-8-7-9-11-19/h7-11,13,15-16,18,23-24,28H,6,12,14H2,1-5H3/t15-,16+,18-,23-,24+/m0/s1
InChIKeyHUJYPQDJLWLYGI-VWCPFRDSSA-N
MW443.54 g/mol
LogP3.97
Rot. Bonds7

About [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate

[(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate (PubChem CID 139584871) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
PubChem CID139584871
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name[(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
SMILESCC[C@@H](COC(C)=O)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C25H33NO6/c1-6-18(14-31-17(4)27)23-15(2)12-16(3)24(32-23)21-22(28)20(13-26(30-5)25(21)29)19-10-8-7-9-11-19/h7-11,13,15-16,18,23-24,28H,6,12,14H2,1-5H3/t15-,16+,18-,23-,24+/m0/s1
InChIKeyHUJYPQDJLWLYGI-VWCPFRDSSA-N
XLogP3.97
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate?
The IUPAC name of [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate (CID 139584871) is [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate.
What is the SMILES notation for [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate?
The canonical SMILES for [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate is CC[C@@H](COC(C)=O)[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 [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate?
The InChIKey is HUJYPQDJLWLYGI-VWCPFRDSSA-N. The full InChI is InChI=1S/C25H33NO6/c1-6-18(14-31-17(4)27)23-15(2)12-16(3)24(32-23)21-22(28)20(13-26(30-5)25(21)29)19-10-8-7-9-11-19/h7-11,13,15-16,18,23-24,28H,6,12,14H2,1-5H3/t15-,16+,18-,23-,24+/m0/s1.
What are the key properties of [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate?
[(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate has a molecular weight of 443.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate is sourced from PubChem (CID 139584871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).