(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one

C17H27NO2 — CID 11346462

IUPAC(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
SMILESC=C[C@@H]1[C@H](C)C(=O)N2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C17H27NO2/c1-6-12-11(3)15(19)18-16(12)20-14-9-10(2)7-8-13(14)17(18,4)5/h6,10-14,16H,1,7-9H2,2-5H3/t10-,11+,12-,13-,14-,16+/m1/s1
InChIKeyGGULUWVIROXCIV-RZTQCUEVSA-N
MW277.41 g/mol
LogP3.21
Rot. Bonds1

About (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one

(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one (PubChem CID 11346462) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
PubChem CID11346462
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
SMILESC=C[C@@H]1[C@H](C)C(=O)N2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C17H27NO2/c1-6-12-11(3)15(19)18-16(12)20-14-9-10(2)7-8-13(14)17(18,4)5/h6,10-14,16H,1,7-9H2,2-5H3/t10-,11+,12-,13-,14-,16+/m1/s1
InChIKeyGGULUWVIROXCIV-RZTQCUEVSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
The IUPAC name of (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one (CID 11346462) is (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one.
What is the SMILES notation for (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
The canonical SMILES for (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one is C=C[C@@H]1[C@H](C)C(=O)N2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
The InChIKey is GGULUWVIROXCIV-RZTQCUEVSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-12-11(3)15(19)18-16(12)20-14-9-10(2)7-8-13(14)17(18,4)5/h6,10-14,16H,1,7-9H2,2-5H3/t10-,11+,12-,13-,14-,16+/m1/s1.
What are the key properties of (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one has a molecular weight of 277.41 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one is sourced from PubChem (CID 11346462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).