ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C18H16N2O8 — CID 42583874

IUPACethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3/t13-/m0/s1
InChIKeyCYOYVDVFHOPVJH-ZDUSSCGKSA-N
MW388.33 g/mol
LogP1.30
Rot. Bonds5

About ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 42583874) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID42583874
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Nameethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3/t13-/m0/s1
InChIKeyCYOYVDVFHOPVJH-ZDUSSCGKSA-N
XLogP1.30
TPSA155.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 98155512
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
2-(hydroxymethyl)-7,7-dimethyl-10-(2-nitrophenyl)-8,10-dihydro-6H-pyrano[3,2-b]chromene-4,9-dione
CID 139229895
methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163136325
propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163157262
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 23961714
2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 40810284
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 54699084
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 26435442
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 42583874) is ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is CYOYVDVFHOPVJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 42583874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).