(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

C11H20O2S — CID 134992485

IUPAC(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC[C@H]1S[C@H](CC)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H20O2S/c1-5-7-9-10(8(6-2)14-7)13-11(3,4)12-9/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyWWLDXZQQOPECLN-ZYUZMQFOSA-N
MW216.35 g/mol
LogP2.81
Rot. Bonds2

About (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 134992485) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID134992485
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC[C@H]1S[C@H](CC)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H20O2S/c1-5-7-9-10(8(6-2)14-7)13-11(3,4)12-9/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyWWLDXZQQOPECLN-ZYUZMQFOSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole with MolForge

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Related Compounds

(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 11148166
(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58320978
(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 67789130
(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 67789132
(3aS,4R)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68324296
(3aS)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68330368
4-Ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
CID 71127592
(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 71182251
4-Ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 76759933
(3aS,4R,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 89348829
2,2,5-Trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium
CID 140854908
(3aR,4S,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 153518241

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 134992485) is (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CC[C@H]1S[C@H](CC)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is WWLDXZQQOPECLN-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H20O2S/c1-5-7-9-10(8(6-2)14-7)13-11(3,4)12-9/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 216.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 134992485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).