[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate

C30H30N2O8 — CID 98541790

IUPAC[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCCc2ccc(cc2)CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H30N2O8/c33-29(23-13-17-25(18-14-23)31(35)36)39-27-7-3-1-5-21-9-11-22(12-10-21)6-2-4-8-28(27)40-30(34)24-15-19-26(20-16-24)32(37)38/h9-20,27-28H,1-8H2/t27-,28-/m1/s1
InChIKeyGYFHFERMBSDBFP-VSGBNLITSA-N
MW546.58 g/mol
LogP6.39
Rot. Bonds6

About [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate

[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate (PubChem CID 98541790) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
PubChem CID98541790
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCCc2ccc(cc2)CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H30N2O8/c33-29(23-13-17-25(18-14-23)31(35)36)39-27-7-3-1-5-21-9-11-22(12-10-21)6-2-4-8-28(27)40-30(34)24-15-19-26(20-16-24)32(37)38/h9-20,27-28H,1-8H2/t27-,28-/m1/s1
InChIKeyGYFHFERMBSDBFP-VSGBNLITSA-N
XLogP6.39
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate?
The IUPAC name of [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate (CID 98541790) is [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate.
What is the SMILES notation for [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate?
The canonical SMILES for [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate is O=C(O[C@@H]1CCCCc2ccc(cc2)CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate?
The InChIKey is GYFHFERMBSDBFP-VSGBNLITSA-N. The full InChI is InChI=1S/C30H30N2O8/c33-29(23-13-17-25(18-14-23)31(35)36)39-27-7-3-1-5-21-9-11-22(12-10-21)6-2-4-8-28(27)40-30(34)24-15-19-26(20-16-24)32(37)38/h9-20,27-28H,1-8H2/t27-,28-/m1/s1.
What are the key properties of [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate?
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate has a molecular weight of 546.58 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate is sourced from PubChem (CID 98541790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).