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

C12H22O3S — CID 71182251

IUPAC(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCCCCOC[C@H]1SC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H22O3S/c1-4-5-6-13-7-10-11-9(8-16-10)14-12(2,3)15-11/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGNBPIOVBYDNNIR-AXFHLTTASA-N
MW246.37 g/mol
LogP2.44
Rot. Bonds5

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

(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 71182251) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID71182251
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCCCCOC[C@H]1SC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H22O3S/c1-4-5-6-13-7-10-11-9(8-16-10)14-12(2,3)15-11/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGNBPIOVBYDNNIR-AXFHLTTASA-N
XLogP2.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 71182251) is (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CCCCOC[C@H]1SC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is GNBPIOVBYDNNIR-AXFHLTTASA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-6-13-7-10-11-9(8-16-10)14-12(2,3)15-11/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 246.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 71182251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).