[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate

C28H30N2O11 — CID 101188159

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cc(C#N)c(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C28H30N2O11/c1-15(31)37-14-23(38-16(2)32)26(40-18(4)34)27(41-19(5)35)25(39-17(3)33)22-12-21(13-29)24(28(36)30(22)6)20-10-8-7-9-11-20/h7-12,23,25-27H,14H2,1-6H3/t23-,25+,26-,27-/m1/s1
InChIKeyULZOZZDWZCUMLK-INVSNAKLSA-N
MW570.55 g/mol
LogP1.89
Rot. Bonds11

About [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate (PubChem CID 101188159) has the molecular formula C28H30N2O11 and a molecular weight of 570.55 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate
PubChem CID101188159
Molecular FormulaC28H30N2O11
Molecular Weight570.55 g/mol
Exact Mass570.18
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cc(C#N)c(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C28H30N2O11/c1-15(31)37-14-23(38-16(2)32)26(40-18(4)34)27(41-19(5)35)25(39-17(3)33)22-12-21(13-29)24(28(36)30(22)6)20-10-8-7-9-11-20/h7-12,23,25-27H,14H2,1-6H3/t23-,25+,26-,27-/m1/s1
InChIKeyULZOZZDWZCUMLK-INVSNAKLSA-N
XLogP1.89
TPSA177.29 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
CID 102383058
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579899
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579900
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
CID 135542714
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate (CID 101188159) is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cc(C#N)c(-c2ccccc2)c(=O)n1C.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate?
The InChIKey is ULZOZZDWZCUMLK-INVSNAKLSA-N. The full InChI is InChI=1S/C28H30N2O11/c1-15(31)37-14-23(38-16(2)32)26(40-18(4)34)27(41-19(5)35)25(39-17(3)33)22-12-21(13-29)24(28(36)30(22)6)20-10-8-7-9-11-20/h7-12,23,25-27H,14H2,1-6H3/t23-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate?
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate has a molecular weight of 570.55 g/mol, XLogP of 1.89, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate is sourced from PubChem (CID 101188159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).