[(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate

C11H16O5 — CID 11160517

IUPAC[(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H16O5/c1-5-8(14-7(2)13)10-9(6-12)15-11(3,4)16-10/h5-6,8-10H,1H2,2-4H3/t8-,9-,10+/m1/s1
InChIKeyYDBFTFPXJQBIBT-BBBLOLIVSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds4

About [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate

[(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate (PubChem CID 11160517) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
PubChem CID11160517
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H16O5/c1-5-8(14-7(2)13)10-9(6-12)15-11(3,4)16-10/h5-6,8-10H,1H2,2-4H3/t8-,9-,10+/m1/s1
InChIKeyYDBFTFPXJQBIBT-BBBLOLIVSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
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'}

Analyze [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate with MolForge

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(4R,5R)-2,2-Dimethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 10103376
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188253
(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 164675661
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
Methyl 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11745333
5-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188252

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The IUPAC name of [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate (CID 11160517) is [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate is C=C[C@@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The InChIKey is YDBFTFPXJQBIBT-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-8(14-7(2)13)10-9(6-12)15-11(3,4)16-10/h5-6,8-10H,1H2,2-4H3/t8-,9-,10+/m1/s1.
What are the key properties of [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
[(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 11160517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).