(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C15H21FO4S — CID 18597766

IUPAC(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1
InChIInChI=1S/C15H21FO4S/c1-3-4-11-12(17-7-10-5-6-21-8-10)13-14(18-11)20-15(2,9-16)19-13/h5-6,8,11-14H,3-4,7,9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyWPVQBWNWUOLUSJ-PFNKYVCDSA-N
MW316.39 g/mol
LogP3.26
Rot. Bonds6

About (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597766) has the molecular formula C15H21FO4S and a molecular weight of 316.39 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597766
Molecular FormulaC15H21FO4S
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1
InChIInChI=1S/C15H21FO4S/c1-3-4-11-12(17-7-10-5-6-21-8-10)13-14(18-11)20-15(2,9-16)19-13/h5-6,8,11-14H,3-4,7,9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyWPVQBWNWUOLUSJ-PFNKYVCDSA-N
XLogP3.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597766) is (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is WPVQBWNWUOLUSJ-PFNKYVCDSA-N. The full InChI is InChI=1S/C15H21FO4S/c1-3-4-11-12(17-7-10-5-6-21-8-10)13-14(18-11)20-15(2,9-16)19-13/h5-6,8,11-14H,3-4,7,9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 316.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).