(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

C20H17NO4 — CID 11121210

IUPAC(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@@]12C=C(c3ccc([N+](=O)[O-])cc3)[C@@](c3ccccc3)(O1)C(=O)CC2
InChIInChI=1S/C20H17NO4/c1-19-12-11-18(22)20(25-19,15-5-3-2-4-6-15)17(13-19)14-7-9-16(10-8-14)21(23)24/h2-10,13H,11-12H2,1H3/t19-,20-/m1/s1
InChIKeyPCPVSVVOMPHCRW-WOJBJXKFSA-N
MW335.36 g/mol
LogP4.03
Rot. Bonds3

About (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 11121210) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID11121210
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@@]12C=C(c3ccc([N+](=O)[O-])cc3)[C@@](c3ccccc3)(O1)C(=O)CC2
InChIInChI=1S/C20H17NO4/c1-19-12-11-18(22)20(25-19,15-5-3-2-4-6-15)17(13-19)14-7-9-16(10-8-14)21(23)24/h2-10,13H,11-12H2,1H3/t19-,20-/m1/s1
InChIKeyPCPVSVVOMPHCRW-WOJBJXKFSA-N
XLogP4.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 11121210) is (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is C[C@@]12C=C(c3ccc([N+](=O)[O-])cc3)[C@@](c3ccccc3)(O1)C(=O)CC2.
What is the InChIKey of (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is PCPVSVVOMPHCRW-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H17NO4/c1-19-12-11-18(22)20(25-19,15-5-3-2-4-6-15)17(13-19)14-7-9-16(10-8-14)21(23)24/h2-10,13H,11-12H2,1H3/t19-,20-/m1/s1.
What are the key properties of (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 335.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 11121210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).