[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

C25H28N2O12S — CID 91028318

IUPAC[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OCC(=C(C(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O12S/c1-18(28)37-17-23(19-11-13-22(14-12-19)40(2,34)35)24(20-8-4-3-5-9-20)25(29)36-15-7-6-10-21(39-27(32)33)16-38-26(30)31/h3-5,8-9,11-14,21H,6-7,10,15-17H2,1-2H3/t21-/m1/s1
InChIKeyPUIYGVFQHQHZGG-OAQYLSRUSA-N
MW580.57 g/mol
LogP3.06
Rot. Bonds16

About [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (PubChem CID 91028318) has the molecular formula C25H28N2O12S and a molecular weight of 580.57 g/mol. Its IUPAC name is [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.

Molecular Properties

Compound Name[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
PubChem CID91028318
Molecular FormulaC25H28N2O12S
Molecular Weight580.57 g/mol
Exact Mass580.14
IUPAC Name[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OCC(=C(C(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O12S/c1-18(28)37-17-23(19-11-13-22(14-12-19)40(2,34)35)24(20-8-4-3-5-9-20)25(29)36-15-7-6-10-21(39-27(32)33)16-38-26(30)31/h3-5,8-9,11-14,21H,6-7,10,15-17H2,1-2H3/t21-/m1/s1
InChIKeyPUIYGVFQHQHZGG-OAQYLSRUSA-N
XLogP3.06
TPSA191.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
CID 69411961
[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
CID 69411387
4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
CID 59818370
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
CID 142854847
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901

Frequently Asked Questions

What is the IUPAC name of [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The IUPAC name of [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (CID 91028318) is [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.
What is the SMILES notation for [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The canonical SMILES for [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is CC(=O)OCC(=C(C(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The InChIKey is PUIYGVFQHQHZGG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N2O12S/c1-18(28)37-17-23(19-11-13-22(14-12-19)40(2,34)35)24(20-8-4-3-5-9-20)25(29)36-15-7-6-10-21(39-27(32)33)16-38-26(30)31/h3-5,8-9,11-14,21H,6-7,10,15-17H2,1-2H3/t21-/m1/s1.
What are the key properties of [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate has a molecular weight of 580.57 g/mol, XLogP of 3.06, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is sourced from PubChem (CID 91028318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).