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

C12H15FO4S — CID 18597848

IUPAC(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1O[C@H]2O[C@H](C)[C@H](OCc3sccc3F)[C@H]2O1
InChIInChI=1S/C12H15FO4S/c1-6-10(11-12(15-6)17-7(2)16-11)14-5-9-8(13)3-4-18-9/h3-4,6-7,10-12H,5H2,1-2H3/t6-,7?,10+,11-,12-/m1/s1
InChIKeyWYNCTDROQHJCKT-ZVOXXFMMSA-N
MW274.31 g/mol
LogP2.28
Rot. Bonds3

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

(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597848) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-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)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597848
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name(3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1O[C@H]2O[C@H](C)[C@H](OCc3sccc3F)[C@H]2O1
InChIInChI=1S/C12H15FO4S/c1-6-10(11-12(15-6)17-7(2)16-11)14-5-9-8(13)3-4-18-9/h3-4,6-7,10-12H,5H2,1-2H3/t6-,7?,10+,11-,12-/m1/s1
InChIKeyWYNCTDROQHJCKT-ZVOXXFMMSA-N
XLogP2.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-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)-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)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597848) is (3aR,5R,6S,6aR)-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)-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)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1O[C@H]2O[C@H](C)[C@H](OCc3sccc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is WYNCTDROQHJCKT-ZVOXXFMMSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-6-10(11-12(15-6)17-7(2)16-11)14-5-9-8(13)3-4-18-9/h3-4,6-7,10-12H,5H2,1-2H3/t6-,7?,10+,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-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 274.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-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 18597848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).