2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde

C9H10O3 — CID 12983170

IUPAC2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESO=CC[C@H]1C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O3/c10-4-3-7-8(11)5-6-1-2-9(7)12-6/h1-2,4,6-7,9H,3,5H2/t6-,7+,9+/m1/s1
InChIKeyPNIYPFLLRXJEMW-FJXKBIBVSA-N
MW166.18 g/mol
LogP0.49
Rot. Bonds2

About 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde

2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (PubChem CID 12983170) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
PubChem CID12983170
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESO=CC[C@H]1C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O3/c10-4-3-7-8(11)5-6-1-2-9(7)12-6/h1-2,4,6-7,9H,3,5H2/t6-,7+,9+/m1/s1
InChIKeyPNIYPFLLRXJEMW-FJXKBIBVSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
CID 14091335
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 11310076
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
2-[(1S,2R,5S)-1,5-diethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983171
2-[(1S,2R,5S)-3-oxo-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983172
2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 53253439
2-[(1S,2R,5S)-5-methyl-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 53253440
2-[(1R,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 130958351

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (CID 12983170) is 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is O=CC[C@H]1C(=O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The InChIKey is PNIYPFLLRXJEMW-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H10O3/c10-4-3-7-8(11)5-6-1-2-9(7)12-6/h1-2,4,6-7,9H,3,5H2/t6-,7+,9+/m1/s1.
What are the key properties of 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is sourced from PubChem (CID 12983170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).