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

C9H14O4S — CID 151349231

IUPAC2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
SMILESCC1(C)O[C@@H]2[C@@H](CS[C@@H]2CC(=O)O)O1
InChIInChI=1S/C9H14O4S/c1-9(2)12-5-4-14-6(3-7(10)11)8(5)13-9/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6-,8-/m1/s1
InChIKeyOMCXJYPUAHKUSI-ATRFCDNQSA-N
MW218.27 g/mol
LogP1.10
Rot. Bonds2

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

2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid (PubChem CID 151349231) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
PubChem CID151349231
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
SMILESCC1(C)O[C@@H]2[C@@H](CS[C@@H]2CC(=O)O)O1
InChIInChI=1S/C9H14O4S/c1-9(2)12-5-4-14-6(3-7(10)11)8(5)13-9/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6-,8-/m1/s1
InChIKeyOMCXJYPUAHKUSI-ATRFCDNQSA-N
XLogP1.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid with MolForge

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Related Compounds

(3aS,6R,6aS)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 10702102
2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 118596425
ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
CID 10560210
ethyl 2-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631941
ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631942
ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 23250115
[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate
CID 71503872
(3aR,6R,6aR)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 71505435
6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 78090303
methyl 2-[(3aS,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 101525717
3-[2-Methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168903
3-[2-(Thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169098

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid?
The IUPAC name of 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid (CID 151349231) is 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid is CC1(C)O[C@@H]2[C@@H](CS[C@@H]2CC(=O)O)O1.
What is the InChIKey of 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid?
The InChIKey is OMCXJYPUAHKUSI-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2)12-5-4-14-6(3-7(10)11)8(5)13-9/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6-,8-/m1/s1.
What are the key properties of 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid?
2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid has a molecular weight of 218.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid is sourced from PubChem (CID 151349231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).