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

C10H18O4S — CID 70193180

IUPAC(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCOC1O[C@H](CSC)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H18O4S/c1-10(2)13-7-6(5-15-4)12-9(11-3)8(7)14-10/h6-9H,5H2,1-4H3/t6-,7-,8-,9?/m1/s1
InChIKeyIXWUUWCPCFGJLU-BYBOBHAWSA-N
MW234.32 g/mol
LogP1.24
Rot. Bonds3

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

(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 70193180) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID70193180
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCOC1O[C@H](CSC)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H18O4S/c1-10(2)13-7-6(5-15-4)12-9(11-3)8(7)14-10/h6-9H,5H2,1-4H3/t6-,7-,8-,9?/m1/s1
InChIKeyIXWUUWCPCFGJLU-BYBOBHAWSA-N
XLogP1.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 70193180) is (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is COC1O[C@H](CSC)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is IXWUUWCPCFGJLU-BYBOBHAWSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2)13-7-6(5-15-4)12-9(11-3)8(7)14-10/h6-9H,5H2,1-4H3/t6-,7-,8-,9?/m1/s1.
What are the key properties of (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 234.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 70193180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).