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

C17H25FO4S — CID 18597751

IUPAC(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-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]1OCc1ccsc1C
InChIInChI=1S/C17H25FO4S/c1-4-5-6-13-14(19-9-12-7-8-23-11(12)2)15-16(20-13)22-17(3,10-18)21-15/h7-8,13-16H,4-6,9-10H2,1-3H3/t13-,14+,15-,16-,17?/m1/s1
InChIKeyNNFVADOCVCYHTP-AKWQBFHWSA-N
MW344.45 g/mol
LogP3.96
Rot. Bonds7

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

(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597751) has the molecular formula C17H25FO4S and a molecular weight of 344.45 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-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-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597751
Molecular FormulaC17H25FO4S
Molecular Weight344.45 g/mol
Exact Mass344.15
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-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]1OCc1ccsc1C
InChIInChI=1S/C17H25FO4S/c1-4-5-6-13-14(19-9-12-7-8-23-11(12)2)15-16(20-13)22-17(3,10-18)21-15/h7-8,13-16H,4-6,9-10H2,1-3H3/t13-,14+,15-,16-,17?/m1/s1
InChIKeyNNFVADOCVCYHTP-AKWQBFHWSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-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-[(2-methylthiophen-3-yl)methoxy]-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-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597751) is (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-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-[(2-methylthiophen-3-yl)methoxy]-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-[(2-methylthiophen-3-yl)methoxy]-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]1OCc1ccsc1C.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is NNFVADOCVCYHTP-AKWQBFHWSA-N. The full InChI is InChI=1S/C17H25FO4S/c1-4-5-6-13-14(19-9-12-7-8-23-11(12)2)15-16(20-13)22-17(3,10-18)21-15/h7-8,13-16H,4-6,9-10H2,1-3H3/t13-,14+,15-,16-,17?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 344.45 g/mol, XLogP of 3.96, 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-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).