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

C14H13NO5 — CID 98044303

IUPAC(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESCOc1ccc(C2=NO[C@H]3[C@@H]2C(=O)[C@@H]2OC[C@@H]3O2)cc1
InChIInChI=1S/C14H13NO5/c1-17-8-4-2-7(3-5-8)11-10-12(16)14-18-6-9(19-14)13(10)20-15-11/h2-5,9-10,13-14H,6H2,1H3/t9-,10-,13+,14+/m0/s1
InChIKeyLEMKRLXDXXQHNC-DUBDDPSESA-N
MW275.26 g/mol
LogP0.74
Rot. Bonds2

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

(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (PubChem CID 98044303) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.

Molecular Properties

Compound Name(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
PubChem CID98044303
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESCOc1ccc(C2=NO[C@H]3[C@@H]2C(=O)[C@@H]2OC[C@@H]3O2)cc1
InChIInChI=1S/C14H13NO5/c1-17-8-4-2-7(3-5-8)11-10-12(16)14-18-6-9(19-14)13(10)20-15-11/h2-5,9-10,13-14H,6H2,1H3/t9-,10-,13+,14+/m0/s1
InChIKeyLEMKRLXDXXQHNC-DUBDDPSESA-N
XLogP0.74
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The IUPAC name of (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (CID 98044303) is (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.
What is the SMILES notation for (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The canonical SMILES for (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is COc1ccc(C2=NO[C@H]3[C@@H]2C(=O)[C@@H]2OC[C@@H]3O2)cc1.
What is the InChIKey of (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The InChIKey is LEMKRLXDXXQHNC-DUBDDPSESA-N. The full InChI is InChI=1S/C14H13NO5/c1-17-8-4-2-7(3-5-8)11-10-12(16)14-18-6-9(19-14)13(10)20-15-11/h2-5,9-10,13-14H,6H2,1H3/t9-,10-,13+,14+/m0/s1.
What are the key properties of (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one has a molecular weight of 275.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is sourced from PubChem (CID 98044303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).