1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one

C12H18O5 — CID 25227839

IUPAC1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H]1CO1
InChIInChI=1S/C12H18O5/c1-4-5-7(13)10-11(9(14)8-6-15-8)17-12(2,3)16-10/h4,8-11,14H,1,5-6H2,2-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyCREFTASPOIIERL-ZDCRXTMVSA-N
MW242.27 g/mol
LogP0.41
Rot. Bonds5

About 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one

1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one (PubChem CID 25227839) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
PubChem CID25227839
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H]1CO1
InChIInChI=1S/C12H18O5/c1-4-5-7(13)10-11(9(14)8-6-15-8)17-12(2,3)16-10/h4,8-11,14H,1,5-6H2,2-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyCREFTASPOIIERL-ZDCRXTMVSA-N
XLogP0.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
1-(3-methyloxiran-2-yl)but-3-en-1-one
CID 45120318
1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815
(2R,3S)-3-[(R)-hydroxy-[(2R)-oxiran-2-yl]methyl]oxirane-2-carboxamide
CID 131048642
1-(5-methyloxolan-3-yl)but-3-en-1-one
CID 114964274
1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid
CID 126712187

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The IUPAC name of 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one (CID 25227839) is 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The canonical SMILES for 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one is C=CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H]1CO1.
What is the InChIKey of 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The InChIKey is CREFTASPOIIERL-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-7(13)10-11(9(14)8-6-15-8)17-12(2,3)16-10/h4,8-11,14H,1,5-6H2,2-3H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one has a molecular weight of 242.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one is sourced from PubChem (CID 25227839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).