ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate

C15H19NO6 — CID 102336743

IUPACethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C15H19NO6/c1-3-21-14(17)13-12(10-7-5-4-6-8-10)11(16(19)20)9-22-15(13,2)18/h4-8,11-13,18H,3,9H2,1-2H3/t11-,12+,13+,15+/m1/s1
InChIKeyTYVVEVOLUXWCGA-OSFYFWSMSA-N
MW309.32 g/mol
LogP1.33
Rot. Bonds4

About ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate

ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (PubChem CID 102336743) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
PubChem CID102336743
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nameethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C15H19NO6/c1-3-21-14(17)13-12(10-7-5-4-6-8-10)11(16(19)20)9-22-15(13,2)18/h4-8,11-13,18H,3,9H2,1-2H3/t11-,12+,13+,15+/m1/s1
InChIKeyTYVVEVOLUXWCGA-OSFYFWSMSA-N
XLogP1.33
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (CID 102336743) is ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O.
What is the InChIKey of ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The InChIKey is TYVVEVOLUXWCGA-OSFYFWSMSA-N. The full InChI is InChI=1S/C15H19NO6/c1-3-21-14(17)13-12(10-7-5-4-6-8-10)11(16(19)20)9-22-15(13,2)18/h4-8,11-13,18H,3,9H2,1-2H3/t11-,12+,13+,15+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is sourced from PubChem (CID 102336743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).