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

C12H20O4S — CID 118596442

IUPAC5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESCC1(C)O[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(2)15-8-7-17-9(11(8)16-12)5-3-4-6-10(13)14/h8-9,11H,3-7H2,1-2H3,(H,13,14)/t8-,9-,11-/m0/s1
InChIKeyTUVKFHXDXCELIE-QXEWZRGKSA-N
MW260.35 g/mol
LogP2.27
Rot. Bonds5

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

5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (PubChem CID 118596442) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
PubChem CID118596442
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESCC1(C)O[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(2)15-8-7-17-9(11(8)16-12)5-3-4-6-10(13)14/h8-9,11H,3-7H2,1-2H3,(H,13,14)/t8-,9-,11-/m0/s1
InChIKeyTUVKFHXDXCELIE-QXEWZRGKSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid 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 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (CID 118596442) is 5-[(3aS,4S,6aR)-2,2-dimethyl-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)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is CC1(C)O[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)O1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The InChIKey is TUVKFHXDXCELIE-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(2)15-8-7-17-9(11(8)16-12)5-3-4-6-10(13)14/h8-9,11H,3-7H2,1-2H3,(H,13,14)/t8-,9-,11-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is sourced from PubChem (CID 118596442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).