(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid

C8H12O4S — CID 69419490

IUPAC(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](CS[C@@H]2C(=O)O)O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-4-3-13-6(7(9)10)5(4)12-8/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6-/m0/s1
InChIKeyRHHDRZIJVHABTO-ZLUOBGJFSA-N
MW204.25 g/mol
LogP0.71
Rot. Bonds1

About (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid

(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid (PubChem CID 69419490) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
PubChem CID69419490
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](CS[C@@H]2C(=O)O)O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-4-3-13-6(7(9)10)5(4)12-8/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6-/m0/s1
InChIKeyRHHDRZIJVHABTO-ZLUOBGJFSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid?
The IUPAC name of (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid (CID 69419490) is (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid?
The canonical SMILES for (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid is CC1(C)O[C@H]2[C@H](CS[C@@H]2C(=O)O)O1.
What is the InChIKey of (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid?
The InChIKey is RHHDRZIJVHABTO-ZLUOBGJFSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2)11-4-3-13-6(7(9)10)5(4)12-8/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid?
(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid is sourced from PubChem (CID 69419490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).