[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

C21H29NO8 — CID 174117184

IUPAC[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(C)=O)=C2)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C21H29NO8/c1-5-16(24)27-12-15-19(29-17(25)6-2)20(30-18(26)7-3)21(28-15)22-10-8-9-14(11-22)13(4)23/h8,10-11,15,19-21H,5-7,9,12H2,1-4H3/t15-,19-,20-,21-/m1/s1
InChIKeyAYBAZJIBHHPLGY-NMSZZDKCSA-N
MW423.46 g/mol
LogP2.00
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (PubChem CID 174117184) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
PubChem CID174117184
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(C)=O)=C2)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C21H29NO8/c1-5-16(24)27-12-15-19(29-17(25)6-2)20(30-18(26)7-3)21(28-15)22-10-8-9-14(11-22)13(4)23/h8,10-11,15,19-21H,5-7,9,12H2,1-4H3/t15-,19-,20-,21-/m1/s1
InChIKeyAYBAZJIBHHPLGY-NMSZZDKCSA-N
XLogP2.00
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-aminopropanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167256024
[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 139387813
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 154954250
4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 159990842
[(2R,3R,4R,5R)-2-(3-carbamoyl-4H-pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160978673
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170107458
[4-[1-[1-[(2R,3R,4R,5S)-3-acetyloxy-5-(acetyloxymethyl)-4-methyloxolan-2-yl]-4H-pyridin-3-yl]ethenoxy]cyclohexyl] 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4H-pyridine-3-carboxylate
CID 158927691
[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 13267972
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (CID 174117184) is [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(C)=O)=C2)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
The InChIKey is AYBAZJIBHHPLGY-NMSZZDKCSA-N. The full InChI is InChI=1S/C21H29NO8/c1-5-16(24)27-12-15-19(29-17(25)6-2)20(30-18(26)7-3)21(28-15)22-10-8-9-14(11-22)13(4)23/h8,10-11,15,19-21H,5-7,9,12H2,1-4H3/t15-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?
[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate has a molecular weight of 423.46 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 174117184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).