propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate

C13H20O5S — CID 176780588

IUPACpropan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
SMILESCC(C)OC(=O)CCCCC1SCC2OC(=O)OC21
InChIInChI=1S/C13H20O5S/c1-8(2)16-11(14)6-4-3-5-10-12-9(7-19-10)17-13(15)18-12/h8-10,12H,3-7H2,1-2H3
InChIKeyMIZGEFJIFNFJEC-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.52
Rot. Bonds6

About propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate

propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate (PubChem CID 176780588) has the molecular formula C13H20O5S and a molecular weight of 288.36 g/mol. Its IUPAC name is propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
PubChem CID176780588
Molecular FormulaC13H20O5S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Namepropan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
SMILESCC(C)OC(=O)CCCCC1SCC2OC(=O)OC21
InChIInChI=1S/C13H20O5S/c1-8(2)16-11(14)6-4-3-5-10-12-9(7-19-10)17-13(15)18-12/h8-10,12H,3-7H2,1-2H3
InChIKeyMIZGEFJIFNFJEC-UHFFFAOYSA-N
XLogP2.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate
CID 11747763
[2-(2-Methylsulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004844
[2-(Methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004847
[2-(3-Methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004861
[2-[5-(Dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate
CID 59575976
(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate
CID 70002616
(6-Ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl) acetate
CID 71127591
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 78321186
5-[(3aS,4S,6aR)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 78321187
5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 118596442
5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 121337624
5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 121337626

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
The IUPAC name of propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate (CID 176780588) is propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate.
What is the SMILES notation for propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
The canonical SMILES for propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate is CC(C)OC(=O)CCCCC1SCC2OC(=O)OC21.
What is the InChIKey of propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
The InChIKey is MIZGEFJIFNFJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-8(2)16-11(14)6-4-3-5-10-12-9(7-19-10)17-13(15)18-12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate has a molecular weight of 288.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate is sourced from PubChem (CID 176780588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).