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

C11H14O3 — CID 11310076

IUPAC2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESC[C@]12C=C[C@](C)(O1)[C@@H](CC=O)C(=O)C2
InChIInChI=1S/C11H14O3/c1-10-4-5-11(2,14-10)8(3-6-12)9(13)7-10/h4-6,8H,3,7H2,1-2H3/t8-,10+,11-/m0/s1
InChIKeyDVAFTXYNWGGZDN-GDPRMGEGSA-N
MW194.23 g/mol
LogP1.27
Rot. Bonds2

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

2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (PubChem CID 11310076) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
PubChem CID11310076
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESC[C@]12C=C[C@](C)(O1)[C@@H](CC=O)C(=O)C2
InChIInChI=1S/C11H14O3/c1-10-4-5-11(2,14-10)8(3-6-12)9(13)7-10/h4-6,8H,3,7H2,1-2H3/t8-,10+,11-/m0/s1
InChIKeyDVAFTXYNWGGZDN-GDPRMGEGSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.27
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

1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
(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,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
(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
(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139255194
(1R,2S,5S)-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256630
CID 10419537
CID 10419537
(1R,2S,4R,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12669584

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (CID 11310076) is 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is C[C@]12C=C[C@](C)(O1)[C@@H](CC=O)C(=O)C2.
What is the InChIKey of 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The InChIKey is DVAFTXYNWGGZDN-GDPRMGEGSA-N. The full InChI is InChI=1S/C11H14O3/c1-10-4-5-11(2,14-10)8(3-6-12)9(13)7-10/h4-6,8H,3,7H2,1-2H3/t8-,10+,11-/m0/s1.
What are the key properties of 2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.27, 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)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is sourced from PubChem (CID 11310076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).