(1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

C13H11NO4 — CID 14035067

IUPAC(1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@@H]2ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C13H11NO4/c15-11-9-10(7-4-2-1-3-5-7)14-18-12(9)8-6-16-13(11)17-8/h1-5,8-9,12-13H,6H2/t8-,9-,12+,13-/m1/s1
InChIKeyBBOVXCKFQJIUTP-MNUQUWEESA-N
MW245.23 g/mol
LogP0.73
Rot. Bonds1

About (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

(1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (PubChem CID 14035067) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.

Molecular Properties

Compound Name(1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
PubChem CID14035067
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@@H]2ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C13H11NO4/c15-11-9-10(7-4-2-1-3-5-7)14-18-12(9)8-6-16-13(11)17-8/h1-5,8-9,12-13H,6H2/t8-,9-,12+,13-/m1/s1
InChIKeyBBOVXCKFQJIUTP-MNUQUWEESA-N
XLogP0.73
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The IUPAC name of (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (CID 14035067) is (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.
What is the SMILES notation for (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The canonical SMILES for (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is O=C1[C@@H]2OC[C@@H](O2)[C@@H]2ON=C(c3ccccc3)[C@H]12.
What is the InChIKey of (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The InChIKey is BBOVXCKFQJIUTP-MNUQUWEESA-N. The full InChI is InChI=1S/C13H11NO4/c15-11-9-10(7-4-2-1-3-5-7)14-18-12(9)8-6-16-13(11)17-8/h1-5,8-9,12-13H,6H2/t8-,9-,12+,13-/m1/s1.
What are the key properties of (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
(1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one has a molecular weight of 245.23 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8R)-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is sourced from PubChem (CID 14035067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).