(1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one

C20H18FNO5 — CID 154715223

IUPAC(1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)[C@@H]3CC(=O)OC[C@]23[N+](=O)[O-])cc1
InChIInChI=1S/C20H18FNO5/c1-26-15-8-4-13(5-9-15)19-18(12-2-6-14(21)7-3-12)16-10-17(23)27-11-20(16,19)22(24)25/h2-9,16,18-19H,10-11H2,1H3/t16-,18-,19+,20+/m0/s1
InChIKeyPFRJEGWPUJFOPF-IJXRJRJASA-N
MW371.36 g/mol
LogP3.29
Rot. Bonds4

About (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one

(1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one (PubChem CID 154715223) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one.

Molecular Properties

Compound Name(1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one
PubChem CID154715223
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)[C@@H]3CC(=O)OC[C@]23[N+](=O)[O-])cc1
InChIInChI=1S/C20H18FNO5/c1-26-15-8-4-13(5-9-15)19-18(12-2-6-14(21)7-3-12)16-10-17(23)27-11-20(16,19)22(24)25/h2-9,16,18-19H,10-11H2,1H3/t16-,18-,19+,20+/m0/s1
InChIKeyPFRJEGWPUJFOPF-IJXRJRJASA-N
XLogP3.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one?
The IUPAC name of (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one (CID 154715223) is (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one.
What is the SMILES notation for (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one?
The canonical SMILES for (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one is COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)[C@@H]3CC(=O)OC[C@]23[N+](=O)[O-])cc1.
What is the InChIKey of (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one?
The InChIKey is PFRJEGWPUJFOPF-IJXRJRJASA-N. The full InChI is InChI=1S/C20H18FNO5/c1-26-15-8-4-13(5-9-15)19-18(12-2-6-14(21)7-3-12)16-10-17(23)27-11-20(16,19)22(24)25/h2-9,16,18-19H,10-11H2,1H3/t16-,18-,19+,20+/m0/s1.
What are the key properties of (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one?
(1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one has a molecular weight of 371.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,8S)-7-(4-fluorophenyl)-8-(4-methoxyphenyl)-1-nitro-3-oxabicyclo[4.2.0]octan-4-one is sourced from PubChem (CID 154715223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).