(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C11H20O4S — CID 54158778

IUPAC(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H20O4S/c1-5-16-6-7-8-9(10(12-4)13-7)15-11(2,3)14-8/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyOMYKUQUGZRODED-ZYUZMQFOSA-N
MW248.34 g/mol
LogP1.63
Rot. Bonds4

About (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 54158778) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID54158778
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H20O4S/c1-5-16-6-7-8-9(10(12-4)13-7)15-11(2,3)14-8/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyOMYKUQUGZRODED-ZYUZMQFOSA-N
XLogP1.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 54158778) is (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is OMYKUQUGZRODED-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-6-7-8-9(10(12-4)13-7)15-11(2,3)14-8/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 248.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 54158778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).