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

C12H18O4 — CID 177457287

IUPAC1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one
SMILESC=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(=C)C
InChIInChI=1S/C12H18O4/c1-6-8(13)10-11(9(14)7(2)3)16-12(4,5)15-10/h6,8,10-11,13H,1-2H2,3-5H3/t8-,10-,11-/m0/s1
InChIKeyKOZXNZLGNONQPY-LSJOCFKGSA-N
MW226.27 g/mol
LogP1.20
Rot. Bonds4

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

1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one (PubChem CID 177457287) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one
PubChem CID177457287
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one
SMILESC=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(=C)C
InChIInChI=1S/C12H18O4/c1-6-8(13)10-11(9(14)7(2)3)16-12(4,5)15-10/h6,8,10-11,13H,1-2H2,3-5H3/t8-,10-,11-/m0/s1
InChIKeyKOZXNZLGNONQPY-LSJOCFKGSA-N
XLogP1.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one (CID 177457287) is 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-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]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one is C=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(=C)C.
What is the InChIKey of 1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one?
The InChIKey is KOZXNZLGNONQPY-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-8(13)10-11(9(14)7(2)3)16-12(4,5)15-10/h6,8,10-11,13H,1-2H2,3-5H3/t8-,10-,11-/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]-2-methylprop-2-en-1-one?
1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-one has a molecular weight of 226.27 g/mol, XLogP of 1.20, 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]-2-methylprop-2-en-1-one is sourced from PubChem (CID 177457287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).