2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde

C15H20O5 — CID 24859317

IUPAC2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC1(C)O[C@H](CC=O)[C@@](C)(/C=C/[C@H]2CC=CC(=O)O2)O1
InChIInChI=1S/C15H20O5/c1-14(2)19-12(8-10-16)15(3,20-14)9-7-11-5-4-6-13(17)18-11/h4,6-7,9-12H,5,8H2,1-3H3/b9-7+/t11-,12-,15-/m1/s1
InChIKeyMNIWGZOXWZXLPW-GAWNVOTESA-N
MW280.32 g/mol
LogP1.91
Rot. Bonds4

About 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde

2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 24859317) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID24859317
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC1(C)O[C@H](CC=O)[C@@](C)(/C=C/[C@H]2CC=CC(=O)O2)O1
InChIInChI=1S/C15H20O5/c1-14(2)19-12(8-10-16)15(3,20-14)9-7-11-5-4-6-13(17)18-11/h4,6-7,9-12H,5,8H2,1-3H3/b9-7+/t11-,12-,15-/m1/s1
InChIKeyMNIWGZOXWZXLPW-GAWNVOTESA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135077776
Methyl 4-(1,3-dioxolan-2-yl)-3-formyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 156307850
[(1S,5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 10882981
[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 11089761
(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 11096781
methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate
CID 11207526
(4E)-4-[4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 21581909
ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
CID 23257263
ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 71555220

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde (CID 24859317) is 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde is CC1(C)O[C@H](CC=O)[C@@](C)(/C=C/[C@H]2CC=CC(=O)O2)O1.
What is the InChIKey of 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is MNIWGZOXWZXLPW-GAWNVOTESA-N. The full InChI is InChI=1S/C15H20O5/c1-14(2)19-12(8-10-16)15(3,20-14)9-7-11-5-4-6-13(17)18-11/h4,6-7,9-12H,5,8H2,1-3H3/b9-7+/t11-,12-,15-/m1/s1.
What are the key properties of 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 280.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 24859317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).