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

C15H21FO4S — CID 18597750

IUPAC(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1C
InChIInChI=1S/C15H21FO4S/c1-4-11-12(17-7-10-5-6-21-9(10)2)13-14(18-11)20-15(3,8-16)19-13/h5-6,11-14H,4,7-8H2,1-3H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyINVMLEDMPOSJHI-PFNKYVCDSA-N
MW316.39 g/mol
LogP3.18
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-ethyl-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-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597750) has the molecular formula C15H21FO4S and a molecular weight of 316.39 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethyl-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-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597750
Molecular FormulaC15H21FO4S
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1ccsc1C
InChIInChI=1S/C15H21FO4S/c1-4-11-12(17-7-10-5-6-21-9(10)2)13-14(18-11)20-15(3,8-16)19-13/h5-6,11-14H,4,7-8H2,1-3H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyINVMLEDMPOSJHI-PFNKYVCDSA-N
XLogP3.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-ethyl-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-ethyl-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-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597750) is (3aR,5R,6S,6aR)-5-ethyl-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-ethyl-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-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC[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-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is INVMLEDMPOSJHI-PFNKYVCDSA-N. The full InChI is InChI=1S/C15H21FO4S/c1-4-11-12(17-7-10-5-6-21-9(10)2)13-14(18-11)20-15(3,8-16)19-13/h5-6,11-14H,4,7-8H2,1-3H3/t11-,12+,13-,14-,15?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethyl-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-ethyl-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 316.39 g/mol, XLogP of 3.18, 5 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-ethyl-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 18597750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).