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

C16H23FO4S — CID 18597769

IUPAC(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1
InChIInChI=1S/C16H23FO4S/c1-3-4-5-12-13(18-8-11-6-7-22-9-11)14-15(19-12)21-16(2,10-17)20-14/h6-7,9,12-15H,3-5,8,10H2,1-2H3/t12-,13+,14-,15-,16?/m1/s1
InChIKeyKQVDZPGVOHHVTF-KJAHXBPPSA-N
MW330.42 g/mol
LogP3.65
Rot. Bonds7

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

(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597769) has the molecular formula C16H23FO4S and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597769
Molecular FormulaC16H23FO4S
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1
InChIInChI=1S/C16H23FO4S/c1-3-4-5-12-13(18-8-11-6-7-22-9-11)14-15(19-12)21-16(2,10-17)20-14/h6-7,9,12-15H,3-5,8,10H2,1-2H3/t12-,13+,14-,15-,16?/m1/s1
InChIKeyKQVDZPGVOHHVTF-KJAHXBPPSA-N
XLogP3.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-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)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597769) is (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-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)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is KQVDZPGVOHHVTF-KJAHXBPPSA-N. The full InChI is InChI=1S/C16H23FO4S/c1-3-4-5-12-13(18-8-11-6-7-22-9-11)14-15(19-12)21-16(2,10-17)20-14/h6-7,9,12-15H,3-5,8,10H2,1-2H3/t12-,13+,14-,15-,16?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 330.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).