2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde

C10H12O3 — CID 12983174

IUPAC2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESC[C@@H]1C(=O)[C@H](CC=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H12O3/c1-6-8-2-3-9(13-8)7(4-5-11)10(6)12/h2-3,5-9H,4H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyZTAVEHSTYCQGCW-KDXUFGMBSA-N
MW180.20 g/mol
LogP0.73
Rot. Bonds2

About 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde

2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (PubChem CID 12983174) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
PubChem CID12983174
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
SMILESC[C@@H]1C(=O)[C@H](CC=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H12O3/c1-6-8-2-3-9(13-8)7(4-5-11)10(6)12/h2-3,5-9H,4H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyZTAVEHSTYCQGCW-KDXUFGMBSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.73
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
2,2-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413229
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde (CID 12983174) is 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is C[C@@H]1C(=O)[C@H](CC=O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
The InChIKey is ZTAVEHSTYCQGCW-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-8-2-3-9(13-8)7(4-5-11)10(6)12/h2-3,5-9H,4H2,1H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde?
2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde has a molecular weight of 180.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde is sourced from PubChem (CID 12983174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).