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

C11H16O5S — CID 169185548

IUPACmethyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC2OC(=O)OC21
InChIInChI=1S/C11H16O5S/c1-14-9(12)5-3-2-4-8-10-7(6-17-8)15-11(13)16-10/h7-8,10H,2-6H2,1H3
InChIKeyVYRULPHEAARBAK-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.74
Rot. Bonds5

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

methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate (PubChem CID 169185548) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
PubChem CID169185548
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Namemethyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC2OC(=O)OC21
InChIInChI=1S/C11H16O5S/c1-14-9(12)5-3-2-4-8-10-7(6-17-8)15-11(13)16-10/h7-8,10H,2-6H2,1H3
InChIKeyVYRULPHEAARBAK-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
The IUPAC name of methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate (CID 169185548) is methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate.
What is the SMILES notation for methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
The canonical SMILES for methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate is COC(=O)CCCCC1SCC2OC(=O)OC21.
What is the InChIKey of methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
The InChIKey is VYRULPHEAARBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-14-9(12)5-3-2-4-8-10-7(6-17-8)15-11(13)16-10/h7-8,10H,2-6H2,1H3.
What are the key properties of methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate?
methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate has a molecular weight of 260.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate is sourced from PubChem (CID 169185548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).