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

C13H16F2O4S — CID 18597752

IUPAC(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1sccc1F
InChIInChI=1S/C13H16F2O4S/c1-7-10(16-5-9-8(15)3-4-20-9)11-12(17-7)19-13(2,6-14)18-11/h3-4,7,10-12H,5-6H2,1-2H3/t7-,10+,11-,12-,13?/m1/s1
InChIKeyHQMLEPOYMBEFDY-IPBZOLOVSA-N
MW306.33 g/mol
LogP2.62
Rot. Bonds4

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

(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597752) has the molecular formula C13H16F2O4S and a molecular weight of 306.33 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597752
Molecular FormulaC13H16F2O4S
Molecular Weight306.33 g/mol
Exact Mass306.07
IUPAC Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1sccc1F
InChIInChI=1S/C13H16F2O4S/c1-7-10(16-5-9-8(15)3-4-20-9)11-12(17-7)19-13(2,6-14)18-11/h3-4,7,10-12H,5-6H2,1-2H3/t7-,10+,11-,12-,13?/m1/s1
InChIKeyHQMLEPOYMBEFDY-IPBZOLOVSA-N
XLogP2.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-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)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597752) is (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C[C@H]1O[C@@H]2OC(C)(CF)O[C@@H]2[C@H]1OCc1sccc1F.
What is the InChIKey of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is HQMLEPOYMBEFDY-IPBZOLOVSA-N. The full InChI is InChI=1S/C13H16F2O4S/c1-7-10(16-5-9-8(15)3-4-20-9)11-12(17-7)19-13(2,6-14)18-11/h3-4,7,10-12H,5-6H2,1-2H3/t7-,10+,11-,12-,13?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 306.33 g/mol, XLogP of 2.62, 4 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)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).