methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate

C23H23NO6 — CID 102144332

IUPACmethyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H](C#Cc2ccccc2)O[C@]1(C)OC
InChIInChI=1S/C23H23NO6/c1-23(29-3)20(22(25)28-2)19(17-12-8-5-9-13-17)21(24(26)27)18(30-23)15-14-16-10-6-4-7-11-16/h4-13,18-21H,1-3H3/t18-,19-,20+,21+,23+/m1/s1
InChIKeyVGRZSROXEXVYRM-RBRWEJTLSA-N
MW409.44 g/mol
LogP3.02
Rot. Bonds4

About methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate

methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate (PubChem CID 102144332) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate
PubChem CID102144332
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namemethyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H](C#Cc2ccccc2)O[C@]1(C)OC
InChIInChI=1S/C23H23NO6/c1-23(29-3)20(22(25)28-2)19(17-12-8-5-9-13-17)21(24(26)27)18(30-23)15-14-16-10-6-4-7-11-16/h4-13,18-21H,1-3H3/t18-,19-,20+,21+,23+/m1/s1
InChIKeyVGRZSROXEXVYRM-RBRWEJTLSA-N
XLogP3.02
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate (CID 102144332) is methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H](C#Cc2ccccc2)O[C@]1(C)OC.
What is the InChIKey of methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate?
The InChIKey is VGRZSROXEXVYRM-RBRWEJTLSA-N. The full InChI is InChI=1S/C23H23NO6/c1-23(29-3)20(22(25)28-2)19(17-12-8-5-9-13-17)21(24(26)27)18(30-23)15-14-16-10-6-4-7-11-16/h4-13,18-21H,1-3H3/t18-,19-,20+,21+,23+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate?
methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate is sourced from PubChem (CID 102144332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).