(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde

C16H19NO4 — CID 134866635

IUPAC(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde
SMILESCC1(C)O[C@H](C=O)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyAHTPQEPGGWYMBG-MJBXVCDLSA-N
MW289.33 g/mol
LogP1.36
Rot. Bonds3

About (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde

(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde (PubChem CID 134866635) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde.

Molecular Properties

Compound Name(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde
PubChem CID134866635
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde
SMILESCC1(C)O[C@H](C=O)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyAHTPQEPGGWYMBG-MJBXVCDLSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde with MolForge

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Related Compounds

(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134835854
(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 11220022
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134866633
CID 178271277
CID 178271277
(1R,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102033888
(1S,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102161212

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde?
The IUPAC name of (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde (CID 134866635) is (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde.
What is the SMILES notation for (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde?
The canonical SMILES for (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde is CC1(C)O[C@H](C=O)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde?
The InChIKey is AHTPQEPGGWYMBG-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde?
(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde has a molecular weight of 289.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde is sourced from PubChem (CID 134866635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).