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

C13H18O3 — CID 53253439

IUPAC2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESCC(C)[C@]12C=C[C@](C)(O1)[C@@H](CC=O)C(=O)C2
InChIInChI=1S/C13H18O3/c1-9(2)13-6-5-12(3,16-13)10(4-7-14)11(15)8-13/h5-7,9-10H,4,8H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyNWUKRPPBAPFTQT-WCFLWFBJSA-N
MW222.28 g/mol
LogP1.90
Rot. Bonds3

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

2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (PubChem CID 53253439) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
PubChem CID53253439
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESCC(C)[C@]12C=C[C@](C)(O1)[C@@H](CC=O)C(=O)C2
InChIInChI=1S/C13H18O3/c1-9(2)13-6-5-12(3,16-13)10(4-7-14)11(15)8-13/h5-7,9-10H,4,8H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyNWUKRPPBAPFTQT-WCFLWFBJSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.90
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

(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2,5-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315446
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 11310076
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
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,5S)-5-methyl-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 53253440
(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53253441
(1S,2R,5R)-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53253485
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,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The IUPAC name of 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) is 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is CC(C)[C@]12C=C[C@](C)(O1)[C@@H](CC=O)C(=O)C2.
What is the InChIKey of 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The InChIKey is NWUKRPPBAPFTQT-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)13-6-5-12(3,16-13)10(4-7-14)11(15)8-13/h5-7,9-10H,4,8H2,1-3H3/t10-,12-,13+/m0/s1.
What are the key properties of 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is sourced from PubChem (CID 53253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).