(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione

C13H15NO3 — CID 10911451

IUPAC(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione
SMILESC=C[C@]12C(=O)N(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)C(=O)[C@@H]32
InChIInChI=1S/C13H15NO3/c1-3-13-7-4-8-11(15)9(13)10(6(7)5-17-8)14(2)12(13)16/h3,6-10H,1,4-5H2,2H3/t6-,7+,8+,9+,10+,13-/m0/s1
InChIKeyVVUHPZOEEGILEN-JCZKDEQYSA-N
MW233.27 g/mol
LogP0.23
Rot. Bonds1

About (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione

(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione (PubChem CID 10911451) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione.

Molecular Properties

Compound Name(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione
PubChem CID10911451
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione
SMILESC=C[C@]12C(=O)N(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)C(=O)[C@@H]32
InChIInChI=1S/C13H15NO3/c1-3-13-7-4-8-11(15)9(13)10(6(7)5-17-8)14(2)12(13)16/h3,6-10H,1,4-5H2,2H3/t6-,7+,8+,9+,10+,13-/m0/s1
InChIKeyVVUHPZOEEGILEN-JCZKDEQYSA-N
XLogP0.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione?
The IUPAC name of (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione (CID 10911451) is (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione.
What is the SMILES notation for (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione?
The canonical SMILES for (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione is C=C[C@]12C(=O)N(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)C(=O)[C@@H]32.
What is the InChIKey of (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione?
The InChIKey is VVUHPZOEEGILEN-JCZKDEQYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-13-7-4-8-11(15)9(13)10(6(7)5-17-8)14(2)12(13)16/h3,6-10H,1,4-5H2,2H3/t6-,7+,8+,9+,10+,13-/m0/s1.
What are the key properties of (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione?
(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione has a molecular weight of 233.27 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione is sourced from PubChem (CID 10911451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).