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

C20H16N2O6 — CID 11111686

IUPAC(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@@]12C=C(c3ccc([N+](=O)[O-])cc3)[C@@](c3ccc([N+](=O)[O-])cc3)(O1)C(=O)CC2
InChIInChI=1S/C20H16N2O6/c1-19-11-10-18(23)20(28-19,14-4-8-16(9-5-14)22(26)27)17(12-19)13-2-6-15(7-3-13)21(24)25/h2-9,12H,10-11H2,1H3/t19-,20-/m1/s1
InChIKeyDWJYMLWQNVPNSW-WOJBJXKFSA-N
MW380.36 g/mol
LogP3.93
Rot. Bonds4

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

(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 11111686) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID11111686
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@@]12C=C(c3ccc([N+](=O)[O-])cc3)[C@@](c3ccc([N+](=O)[O-])cc3)(O1)C(=O)CC2
InChIInChI=1S/C20H16N2O6/c1-19-11-10-18(23)20(28-19,14-4-8-16(9-5-14)22(26)27)17(12-19)13-2-6-15(7-3-13)21(24)25/h2-9,12H,10-11H2,1H3/t19-,20-/m1/s1
InChIKeyDWJYMLWQNVPNSW-WOJBJXKFSA-N
XLogP3.93
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 11111686) is (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one is C[C@@]12C=C(c3ccc([N+](=O)[O-])cc3)[C@@](c3ccc([N+](=O)[O-])cc3)(O1)C(=O)CC2.
What is the InChIKey of (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is DWJYMLWQNVPNSW-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-19-11-10-18(23)20(28-19,14-4-8-16(9-5-14)22(26)27)17(12-19)13-2-6-15(7-3-13)21(24)25/h2-9,12H,10-11H2,1H3/t19-,20-/m1/s1.
What are the key properties of (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 380.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 11111686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).