[(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate

C46H44N4O16 — CID 139039070

IUPAC[(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CCCc2ccccc2[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C=C/C(=O)O1.C[C@H]1CCCc2ccccc2[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C=C/C(=O)O1
InChIInChI=1S/2C23H22N2O8/c2*1-15-6-4-8-16-7-2-3-9-20(16)21(10-5-11-22(26)32-15)33-23(27)17-12-18(24(28)29)14-19(13-17)25(30)31/h2*2-3,5,7,9,11-15,21H,4,6,8,10H2,1H3/b2*11-5+/t2*15-,21+/m10/s1
InChIKeyKDBIZYNXILMIIH-XKONULRMSA-N
MW908.87 g/mol
LogP9.23
Rot. Bonds8

About [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate

[(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate (PubChem CID 139039070) has the molecular formula C46H44N4O16 and a molecular weight of 908.87 g/mol. Its IUPAC name is [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate
PubChem CID139039070
Molecular FormulaC46H44N4O16
Molecular Weight908.87 g/mol
Exact Mass908.28
IUPAC Name[(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CCCc2ccccc2[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C=C/C(=O)O1.C[C@H]1CCCc2ccccc2[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C=C/C(=O)O1
InChIInChI=1S/2C23H22N2O8/c2*1-15-6-4-8-16-7-2-3-9-20(16)21(10-5-11-22(26)32-15)33-23(27)17-12-18(24(28)29)14-19(13-17)25(30)31/h2*2-3,5,7,9,11-15,21H,4,6,8,10H2,1H3/b2*11-5+/t2*15-,21+/m10/s1
InChIKeyKDBIZYNXILMIIH-XKONULRMSA-N
XLogP9.23
TPSA277.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.87
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate (CID 139039070) is [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate is C[C@@H]1CCCc2ccccc2[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C=C/C(=O)O1.C[C@H]1CCCc2ccccc2[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C=C/C(=O)O1.
What is the InChIKey of [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate?
The InChIKey is KDBIZYNXILMIIH-XKONULRMSA-N. The full InChI is InChI=1S/2C23H22N2O8/c2*1-15-6-4-8-16-7-2-3-9-20(16)21(10-5-11-22(26)32-15)33-23(27)17-12-18(24(28)29)14-19(13-17)25(30)31/h2*2-3,5,7,9,11-15,21H,4,6,8,10H2,1H3/b2*11-5+/t2*15-,21+/m10/s1.
What are the key properties of [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate?
[(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate has a molecular weight of 908.87 g/mol, XLogP of 9.23, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8E,11R)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate;[(5R,8E,11S)-5-methyl-7-oxo-6-oxabicyclo[10.4.0]hexadeca-1(16),8,12,14-tetraen-11-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139039070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).