methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate

C26H23NO5 — CID 163491506

IUPACmethyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C26H23NO5/c1-31-25(28)26(21-15-9-4-10-16-21)23(20-13-7-3-8-14-20)24(27(29)30)22(32-26)18-17-19-11-5-2-6-12-19/h2-18,22-24H,1H3/b18-17+/t22-,23-,24+,26+/m0/s1
InChIKeyCNAHPRKMZYNSAW-XVAQPXIUSA-N
MW429.47 g/mol
LogP4.60
Rot. Bonds6

About methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate

methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate (PubChem CID 163491506) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
PubChem CID163491506
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Namemethyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C26H23NO5/c1-31-25(28)26(21-15-9-4-10-16-21)23(20-13-7-3-8-14-20)24(27(29)30)22(32-26)18-17-19-11-5-2-6-12-19/h2-18,22-24H,1H3/b18-17+/t22-,23-,24+,26+/m0/s1
InChIKeyCNAHPRKMZYNSAW-XVAQPXIUSA-N
XLogP4.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate with MolForge

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Related Compounds

dimethyl 2-[(2R,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 10930025
dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 10930026
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
Benzyl 2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate
CID 139192580
methyl (2S,3S,4S,5S)-3-(2-methoxyphenyl)-4-nitro-2-phenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
CID 168340799
[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061734
[(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061741
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 12987461
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340791
ethyl (4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102336751
ethyl 4-[(2S,3S,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methyl-2-nitrobutanoate
CID 89671744
dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate
CID 126685671

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate (CID 163491506) is methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate is COC(=O)[C@]1(c2ccccc2)O[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate?
The InChIKey is CNAHPRKMZYNSAW-XVAQPXIUSA-N. The full InChI is InChI=1S/C26H23NO5/c1-31-25(28)26(21-15-9-4-10-16-21)23(20-13-7-3-8-14-20)24(27(29)30)22(32-26)18-17-19-11-5-2-6-12-19/h2-18,22-24H,1H3/b18-17+/t22-,23-,24+,26+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate?
methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate is sourced from PubChem (CID 163491506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).