3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate

C21H28O6S — CID 90872270

IUPAC3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate
SMILESC=CC(=O)CC=CCC1(C)OCC(CCCOS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H28O6S/c1-4-18(22)8-5-6-14-21(3)25-16-19(27-21)9-7-15-26-28(23,24)20-12-10-17(2)11-13-20/h4-6,10-13,19H,1,7-9,14-16H2,2-3H3
InChIKeyBMYBKJAAUBOLCV-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.70
Rot. Bonds11

About 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate

3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate (PubChem CID 90872270) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate
PubChem CID90872270
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate
SMILESC=CC(=O)CC=CCC1(C)OCC(CCCOS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H28O6S/c1-4-18(22)8-5-6-14-21(3)25-16-19(27-21)9-7-15-26-28(23,24)20-12-10-17(2)11-13-20/h4-6,10-13,19H,1,7-9,14-16H2,2-3H3
InChIKeyBMYBKJAAUBOLCV-UHFFFAOYSA-N
XLogP3.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
CID 59014857
CID 59014857

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate (CID 90872270) is 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate is C=CC(=O)CC=CCC1(C)OCC(CCCOS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is BMYBKJAAUBOLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S/c1-4-18(22)8-5-6-14-21(3)25-16-19(27-21)9-7-15-26-28(23,24)20-12-10-17(2)11-13-20/h4-6,10-13,19H,1,7-9,14-16H2,2-3H3.
What are the key properties of 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate?
3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 408.52 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90872270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).