(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde

C15H23NO4 — CID 58995119

IUPAC(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
SMILESCC1C[C@H]2C(=O)N3[C@H](C(C)(C)C)OC[C@@]3(C=O)[C@@]2(C)O1
InChIInChI=1S/C15H23NO4/c1-9-6-10-11(18)16-12(13(2,3)4)19-8-15(16,7-17)14(10,5)20-9/h7,9-10,12H,6,8H2,1-5H3/t9?,10-,12-,14-,15-/m0/s1
InChIKeyJWALIMDJGLSHCN-SDJSPTQGSA-N
MW281.35 g/mol
LogP1.35
Rot. Bonds1

About (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde

(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde (PubChem CID 58995119) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
PubChem CID58995119
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
SMILESCC1C[C@H]2C(=O)N3[C@H](C(C)(C)C)OC[C@@]3(C=O)[C@@]2(C)O1
InChIInChI=1S/C15H23NO4/c1-9-6-10-11(18)16-12(13(2,3)4)19-8-15(16,7-17)14(10,5)20-9/h7,9-10,12H,6,8H2,1-5H3/t9?,10-,12-,14-,15-/m0/s1
InChIKeyJWALIMDJGLSHCN-SDJSPTQGSA-N
XLogP1.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
The IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde (CID 58995119) is (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
The canonical SMILES for (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde is CC1C[C@H]2C(=O)N3[C@H](C(C)(C)C)OC[C@@]3(C=O)[C@@]2(C)O1.
What is the InChIKey of (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
The InChIKey is JWALIMDJGLSHCN-SDJSPTQGSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-6-10-11(18)16-12(13(2,3)4)19-8-15(16,7-17)14(10,5)20-9/h7,9-10,12H,6,8H2,1-5H3/t9?,10-,12-,14-,15-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde has a molecular weight of 281.35 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde is sourced from PubChem (CID 58995119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).