3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one

C20H28O6 — CID 10761280

IUPAC3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one
SMILESO=C(CCC1OCCO1)[C@@H]1[C@@H](C(=O)CCC2OCCO2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H28O6/c21-15(5-7-17-23-9-10-24-17)19-13-1-2-14(4-3-13)20(19)16(22)6-8-18-25-11-12-26-18/h1-2,13-14,17-20H,3-12H2/t13-,14+,19-,20-/m1/s1
InChIKeyUJZYDZUSOOWFJC-RYMBOPBQSA-N
MW364.44 g/mol
LogP2.26
Rot. Bonds8

About 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one

3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one (PubChem CID 10761280) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one
PubChem CID10761280
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one
SMILESO=C(CCC1OCCO1)[C@@H]1[C@@H](C(=O)CCC2OCCO2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H28O6/c21-15(5-7-17-23-9-10-24-17)19-13-1-2-14(4-3-13)20(19)16(22)6-8-18-25-11-12-26-18/h1-2,13-14,17-20H,3-12H2/t13-,14+,19-,20-/m1/s1
InChIKeyUJZYDZUSOOWFJC-RYMBOPBQSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one with MolForge

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Related Compounds

3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171950756
3-(1,3-dioxolan-2-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171950750
3-(1,3-dioxan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171944269
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
5-(1,3-dioxan-2-yl)pentan-2-one
CID 174893387
3-cyclobutyl-1-(1,3-dioxan-2-yl)propan-1-one
CID 146401048
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
2-(3-bromobut-3-enyl)-1,3-dioxolane
CID 552140
3-(4-hydroxycyclohexyl)-1-(2,4,6-trihydroxycyclohexyl)propan-1-one
CID 140633957
3-(1,3-dioxolan-2-yl)-1-imidazol-1-ylpropan-1-one
CID 24975542

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one (CID 10761280) is 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one is O=C(CCC1OCCO1)[C@@H]1[C@@H](C(=O)CCC2OCCO2)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one?
The InChIKey is UJZYDZUSOOWFJC-RYMBOPBQSA-N. The full InChI is InChI=1S/C20H28O6/c21-15(5-7-17-23-9-10-24-17)19-13-1-2-14(4-3-13)20(19)16(22)6-8-18-25-11-12-26-18/h1-2,13-14,17-20H,3-12H2/t13-,14+,19-,20-/m1/s1.
What are the key properties of 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one?
3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one has a molecular weight of 364.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-1-[(1R,2S,3S,4S)-3-[3-(1,3-dioxolan-2-yl)propanoyl]-2-bicyclo[2.2.2]oct-5-enyl]propan-1-one is sourced from PubChem (CID 10761280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).