1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

C15H22O5 — CID 11055120

IUPAC1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C15H22O5/c1-7-9(16)11-13(20-15(5,6)18-11)12-10(8-2)17-14(3,4)19-12/h7-8,10-13H,1-2H2,3-6H3/t10-,11+,12+,13+/m0/s1
InChIKeyHQCCOWGQFDLPKE-UMSGYPCISA-N
MW282.34 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (PubChem CID 11055120) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
PubChem CID11055120
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C15H22O5/c1-7-9(16)11-13(20-15(5,6)18-11)12-10(8-2)17-14(3,4)19-12/h7-8,10-13H,1-2H2,3-6H3/t10-,11+,12+,13+/m0/s1
InChIKeyHQCCOWGQFDLPKE-UMSGYPCISA-N
XLogP1.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (CID 11055120) is 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is C=CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The InChIKey is HQCCOWGQFDLPKE-UMSGYPCISA-N. The full InChI is InChI=1S/C15H22O5/c1-7-9(16)11-13(20-15(5,6)18-11)12-10(8-2)17-14(3,4)19-12/h7-8,10-13H,1-2H2,3-6H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11055120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).