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

C25H33NO6 — CID 54729476

IUPAC[(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
SMILESCOn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@@H](C)C[C@H]2C)c1=O
InChIInChI=1S/C25H33NO6/c1-15(11-12-31-18(4)27)23-16(2)13-17(3)24(32-23)21-22(28)20(14-26(30-5)25(21)29)19-9-7-6-8-10-19/h6-10,14-17,23-24,28H,11-13H2,1-5H3/t15-,16+,17-,23-,24-/m1/s1
InChIKeyDLKYWTQMMDJTIW-HSIIQGLMSA-N
MW443.54 g/mol
LogP3.97
Rot. Bonds7

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

[(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate (PubChem CID 54729476) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is [(3R)-3-[(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[(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
PubChem CID54729476
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name[(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
SMILESCOn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@@H](C)C[C@H]2C)c1=O
InChIInChI=1S/C25H33NO6/c1-15(11-12-31-18(4)27)23-16(2)13-17(3)24(32-23)21-22(28)20(14-26(30-5)25(21)29)19-9-7-6-8-10-19/h6-10,14-17,23-24,28H,11-13H2,1-5H3/t15-,16+,17-,23-,24-/m1/s1
InChIKeyDLKYWTQMMDJTIW-HSIIQGLMSA-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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(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 [(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate (CID 54729476) is [(3R)-3-[(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 [(3R)-3-[(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 [(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate is COn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@@H](C)C[C@H]2C)c1=O.
What is the InChIKey of [(3R)-3-[(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 DLKYWTQMMDJTIW-HSIIQGLMSA-N. The full InChI is InChI=1S/C25H33NO6/c1-15(11-12-31-18(4)27)23-16(2)13-17(3)24(32-23)21-22(28)20(14-26(30-5)25(21)29)19-9-7-6-8-10-19/h6-10,14-17,23-24,28H,11-13H2,1-5H3/t15-,16+,17-,23-,24-/m1/s1.
What are the key properties of [(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate?
[(3R)-3-[(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 [(3R)-3-[(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 54729476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).