[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate

C32H30N2O10 — CID 3005844

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H30N2O10/c1-18(35)40-17-27-28(41-19(2)36)29(42-20(3)37)30(43-21(4)38)32(44-27)34-26(23-13-9-6-10-14-23)15-24(25(16-33)31(34)39)22-11-7-5-8-12-22/h5-15,27-30,32H,17H2,1-4H3/t27-,28-,29+,30-,32-/m1/s1
InChIKeyHTWBZYRZYRIZQI-LTGXLJKXSA-N
MW602.60 g/mol
LogP3.31
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate (PubChem CID 3005844) has the molecular formula C32H30N2O10 and a molecular weight of 602.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate
PubChem CID3005844
Molecular FormulaC32H30N2O10
Molecular Weight602.60 g/mol
Exact Mass602.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H30N2O10/c1-18(35)40-17-27-28(41-19(2)36)29(42-20(3)37)30(43-21(4)38)32(44-27)34-26(23-13-9-6-10-14-23)15-24(25(16-33)31(34)39)22-11-7-5-8-12-22/h5-15,27-30,32H,17H2,1-4H3/t27-,28-,29+,30-,32-/m1/s1
InChIKeyHTWBZYRZYRIZQI-LTGXLJKXSA-N
XLogP3.31
TPSA160.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate (CID 3005844) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate?
The InChIKey is HTWBZYRZYRIZQI-LTGXLJKXSA-N. The full InChI is InChI=1S/C32H30N2O10/c1-18(35)40-17-27-28(41-19(2)36)29(42-20(3)37)30(43-21(4)38)32(44-27)34-26(23-13-9-6-10-14-23)15-24(25(16-33)31(34)39)22-11-7-5-8-12-22/h5-15,27-30,32H,17H2,1-4H3/t27-,28-,29+,30-,32-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate has a molecular weight of 602.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-cyano-2-oxo-4,6-diphenyl-1-pyridinyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3005844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).