2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde

C9H12O4 — CID 71489707

IUPAC2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde
SMILESO=CC[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C9H12O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1
InChIKeyNEMYQUJNWFUTFM-BIIVOSGPSA-N
MW184.19 g/mol
LogP0.44
Rot. Bonds2

About 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde

2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde (PubChem CID 71489707) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde
PubChem CID71489707
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde
SMILESO=CC[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C9H12O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1
InChIKeyNEMYQUJNWFUTFM-BIIVOSGPSA-N
XLogP0.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,7S)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 10725596
Cryptocaryolone diacetate
CID 11771797
[(2R,4R)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
CID 162957292
(1R,5S,7R)-7-pentadecyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 177656825
(1S,5R,7R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 135012256
(-)-Crytpocaryolone diacetate
CID 11255915
[4-Acetyloxy-5-(7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl)pentan-2-yl] acetate
CID 72771708
2,6-Dioxabicyclo[3.3.1]nonan-3-one
CID 91251882
7-Methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 85247105
(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 101028712
(1R,5S)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 102409189

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde (CID 71489707) is 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde is O=CC[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde?
The InChIKey is NEMYQUJNWFUTFM-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H12O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1.
What are the key properties of 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde?
2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]acetaldehyde is sourced from PubChem (CID 71489707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).