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

C12H20O4S — CID 58747877

IUPAC(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC1(C)OC[C@@H]([C@@H]2SC[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H20O4S/c1-11(2)13-5-7(14-11)10-9-8(6-17-10)15-12(3,4)16-9/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1
InChIKeyQDMSJAPLEVJBRD-JLIMGVALSA-N
MW260.35 g/mol
LogP1.77
Rot. Bonds1

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

(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 58747877) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID58747877
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC1(C)OC[C@@H]([C@@H]2SC[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H20O4S/c1-11(2)13-5-7(14-11)10-9-8(6-17-10)15-12(3,4)16-9/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1
InChIKeyQDMSJAPLEVJBRD-JLIMGVALSA-N
XLogP1.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 58747877) is (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CC1(C)OC[C@@H]([C@@H]2SC[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is QDMSJAPLEVJBRD-JLIMGVALSA-N. The full InChI is InChI=1S/C12H20O4S/c1-11(2)13-5-7(14-11)10-9-8(6-17-10)15-12(3,4)16-9/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 260.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 58747877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).