1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

C11H18O4 — CID 101032743

IUPAC1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESC=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)CC
InChIInChI=1S/C11H18O4/c1-5-7(12)9-10(8(13)6-2)15-11(3,4)14-9/h5,7,9-10,12H,1,6H2,2-4H3/t7-,9-,10-/m0/s1
InChIKeyOOANWIVIRJUWDA-HGNGGELXSA-N
MW214.26 g/mol
LogP1.03
Rot. Bonds4

About 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 101032743) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
PubChem CID101032743
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESC=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)CC
InChIInChI=1S/C11H18O4/c1-5-7(12)9-10(8(13)6-2)15-11(3,4)14-9/h5,7,9-10,12H,1,6H2,2-4H3/t7-,9-,10-/m0/s1
InChIKeyOOANWIVIRJUWDA-HGNGGELXSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (CID 101032743) is 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is C=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)CC.
What is the InChIKey of 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is OOANWIVIRJUWDA-HGNGGELXSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7(12)9-10(8(13)6-2)15-11(3,4)14-9/h5,7,9-10,12H,1,6H2,2-4H3/t7-,9-,10-/m0/s1.
What are the key properties of 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 101032743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).