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

C10H14O5S — CID 118596425

IUPAC2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)[C@@H]1SC[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C10H14O5S/c1-2-3-5(9(11)12)8-7-6(4-16-8)14-10(13)15-7/h5-8H,2-4H2,1H3,(H,11,12)/t5?,6-,7-,8-/m0/s1
InChIKeyTTWLIPOFAHXOLZ-DWQAGKKUSA-N
MW246.28 g/mol
LogP1.51
Rot. Bonds4

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

2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (PubChem CID 118596425) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
PubChem CID118596425
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)[C@@H]1SC[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C10H14O5S/c1-2-3-5(9(11)12)8-7-6(4-16-8)14-10(13)15-7/h5-8H,2-4H2,1H3,(H,11,12)/t5?,6-,7-,8-/m0/s1
InChIKeyTTWLIPOFAHXOLZ-DWQAGKKUSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The IUPAC name of 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (CID 118596425) is 2-[(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 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The canonical SMILES for 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is CCCC(C(=O)O)[C@@H]1SC[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The InChIKey is TTWLIPOFAHXOLZ-DWQAGKKUSA-N. The full InChI is InChI=1S/C10H14O5S/c1-2-3-5(9(11)12)8-7-6(4-16-8)14-10(13)15-7/h5-8H,2-4H2,1H3,(H,11,12)/t5?,6-,7-,8-/m0/s1.
What are the key properties of 2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
2-[(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 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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 118596425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).