[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

C37H53NO10 — CID 23249268

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=O)C[C@@H]2c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C37H53NO10/c1-34(2,3)30(40)44-21-25-26(46-31(41)35(4,5)6)27(47-32(42)36(7,8)9)28(48-33(43)37(10,11)12)29(45-25)38-19-18-23(39)20-24(38)22-16-14-13-15-17-22/h13-19,24-29H,20-21H2,1-12H3/t24-,25-,26+,27+,28-,29-/m1/s1
InChIKeyWKOYPQONUKGMAP-SDPIAUFMSA-N
MW671.83 g/mol
LogP5.70
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 23249268) has the molecular formula C37H53NO10 and a molecular weight of 671.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID23249268
Molecular FormulaC37H53NO10
Molecular Weight671.83 g/mol
Exact Mass671.37
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=O)C[C@@H]2c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C37H53NO10/c1-34(2,3)30(40)44-21-25-26(46-31(41)35(4,5)6)27(47-32(42)36(7,8)9)28(48-33(43)37(10,11)12)29(45-25)38-19-18-23(39)20-24(38)22-16-14-13-15-17-22/h13-19,24-29H,20-21H2,1-12H3/t24-,25-,26+,27+,28-,29-/m1/s1
InChIKeyWKOYPQONUKGMAP-SDPIAUFMSA-N
XLogP5.70
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 23249268) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=O)C[C@@H]2c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WKOYPQONUKGMAP-SDPIAUFMSA-N. The full InChI is InChI=1S/C37H53NO10/c1-34(2,3)30(40)44-21-25-26(46-31(41)35(4,5)6)27(47-32(42)36(7,8)9)28(48-33(43)37(10,11)12)29(45-25)38-19-18-23(39)20-24(38)22-16-14-13-15-17-22/h13-19,24-29H,20-21H2,1-12H3/t24-,25-,26+,27+,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 671.83 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23249268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).