5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid

C10H14O5S — CID 78321186

IUPAC5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C10H14O5S/c11-8(12)4-2-1-3-7-9-6(5-16-7)14-10(13)15-9/h6-7,9H,1-5H2,(H,11,12)/t6-,7-,9-/m0/s1
InChIKeyZTQRLBQVMMBZBX-ZKWXMUAHSA-N
MW246.28 g/mol
LogP1.65
Rot. Bonds5

About 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid

5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (PubChem CID 78321186) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
PubChem CID78321186
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C10H14O5S/c11-8(12)4-2-1-3-7-9-6(5-16-7)14-10(13)15-9/h6-7,9H,1-5H2,(H,11,12)/t6-,7-,9-/m0/s1
InChIKeyZTQRLBQVMMBZBX-ZKWXMUAHSA-N
XLogP1.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (CID 78321186) is 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SC[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The InChIKey is ZTQRLBQVMMBZBX-ZKWXMUAHSA-N. The full InChI is InChI=1S/C10H14O5S/c11-8(12)4-2-1-3-7-9-6(5-16-7)14-10(13)15-9/h6-7,9H,1-5H2,(H,11,12)/t6-,7-,9-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid has a molecular weight of 246.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is sourced from PubChem (CID 78321186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).