[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate

C24H27NO9 — CID 71459767

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(O)c(CCc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27NO9/c1-14(26)31-13-20-21(32-15(2)27)22(33-16(3)28)24(34-20)25-12-11-19(29)18(23(25)30)10-9-17-7-5-4-6-8-17/h4-8,11-12,20-22,24,29H,9-10,13H2,1-3H3/t20-,21-,22-,24-/m1/s1
InChIKeyKGLLGRNNHFOIML-GBEXAXCTSA-N
MW473.48 g/mol
LogP1.66
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate (PubChem CID 71459767) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate
PubChem CID71459767
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(O)c(CCc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27NO9/c1-14(26)31-13-20-21(32-15(2)27)22(33-16(3)28)24(34-20)25-12-11-19(29)18(23(25)30)10-9-17-7-5-4-6-8-17/h4-8,11-12,20-22,24,29H,9-10,13H2,1-3H3/t20-,21-,22-,24-/m1/s1
InChIKeyKGLLGRNNHFOIML-GBEXAXCTSA-N
XLogP1.66
TPSA130.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate (CID 71459767) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc(O)c(CCc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate?
The InChIKey is KGLLGRNNHFOIML-GBEXAXCTSA-N. The full InChI is InChI=1S/C24H27NO9/c1-14(26)31-13-20-21(32-15(2)27)22(33-16(3)28)24(34-20)25-12-11-19(29)18(23(25)30)10-9-17-7-5-4-6-8-17/h4-8,11-12,20-22,24,29H,9-10,13H2,1-3H3/t20-,21-,22-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate has a molecular weight of 473.48 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-hydroxy-2-oxo-3-(2-phenylethyl)-1-pyridinyl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 71459767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).