1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione

C12H18O5 — CID 89013488

IUPAC1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC(=O)C(C)O
InChIInChI=1S/C12H18O5/c1-5-10-11(17-12(3,4)16-10)9(15)6-8(14)7(2)13/h5,7,10-11,13H,1,6H2,2-4H3/t7?,10-,11+/m0/s1
InChIKeyYCDBRDZTSHFBFC-ZJVIIBSASA-N
MW242.27 g/mol
LogP0.60
Rot. Bonds5

About 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione

1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione (PubChem CID 89013488) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione.

Molecular Properties

Compound Name1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione
PubChem CID89013488
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC(=O)C(C)O
InChIInChI=1S/C12H18O5/c1-5-10-11(17-12(3,4)16-10)9(15)6-8(14)7(2)13/h5,7,10-11,13H,1,6H2,2-4H3/t7?,10-,11+/m0/s1
InChIKeyYCDBRDZTSHFBFC-ZJVIIBSASA-N
XLogP0.60
TPSA72.83 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 ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione?
The IUPAC name of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione (CID 89013488) is 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione.
What is the SMILES notation for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione?
The canonical SMILES for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione is C=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC(=O)C(C)O.
What is the InChIKey of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione?
The InChIKey is YCDBRDZTSHFBFC-ZJVIIBSASA-N. The full InChI is InChI=1S/C12H18O5/c1-5-10-11(17-12(3,4)16-10)9(15)6-8(14)7(2)13/h5,7,10-11,13H,1,6H2,2-4H3/t7?,10-,11+/m0/s1.
What are the key properties of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione?
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione has a molecular weight of 242.27 g/mol, XLogP of 0.60, 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-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione is sourced from PubChem (CID 89013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).