(4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

C11H13NO3 — CID 11171781

IUPAC(4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1\C2=CCCN3C(=O)O[C@H]([C@H]1O)[C@H]23
InChIInChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h2,4,8-10,13H,3,5H2,1H3/b6-2+/t8-,9-,10-/m0/s1
InChIKeyOJIUACOQFBQCDF-LGTNEKLTSA-N
MW207.23 g/mol
LogP0.83
Rot. Bonds

About (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

(4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 11171781) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID11171781
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1\C2=CCCN3C(=O)O[C@H]([C@H]1O)[C@H]23
InChIInChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h2,4,8-10,13H,3,5H2,1H3/b6-2+/t8-,9-,10-/m0/s1
InChIKeyOJIUACOQFBQCDF-LGTNEKLTSA-N
XLogP0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 11171781) is (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is C/C=C1\C2=CCCN3C(=O)O[C@H]([C@H]1O)[C@H]23.
What is the InChIKey of (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is OJIUACOQFBQCDF-LGTNEKLTSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h2,4,8-10,13H,3,5H2,1H3/b6-2+/t8-,9-,10-/m0/s1.
What are the key properties of (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
(4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one has a molecular weight of 207.23 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6E,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 11171781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).