(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine

C15H19FO4 — CID 54459390

IUPAC(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine
SMILESCC[C@H]1O[C@@H]2OCCO[C@@H]2[C@H]1OCc1ccccc1F
InChIInChI=1S/C15H19FO4/c1-2-12-13(14-15(20-12)18-8-7-17-14)19-9-10-5-3-4-6-11(10)16/h3-6,12-15H,2,7-9H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyXANOZNOQSZUSKA-BARDWOONSA-N
MW282.31 g/mol
LogP2.26
Rot. Bonds4

About (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine

(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine (PubChem CID 54459390) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine.

Molecular Properties

Compound Name(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine
PubChem CID54459390
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine
SMILESCC[C@H]1O[C@@H]2OCCO[C@@H]2[C@H]1OCc1ccccc1F
InChIInChI=1S/C15H19FO4/c1-2-12-13(14-15(20-12)18-8-7-17-14)19-9-10-5-3-4-6-11(10)16/h3-6,12-15H,2,7-9H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyXANOZNOQSZUSKA-BARDWOONSA-N
XLogP2.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825503
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-[(2-methylphenyl)methoxy]oxolane
CID 15389967
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-[(3-methylphenyl)methoxy]oxolane
CID 15389968
(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825461
(1R,2S,4R,5R)-2-[(2-fluorophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930857
(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 54432215
1-[(2-ethoxycyclopentyl)oxymethyl]-2-fluorobenzene
CID 21162814
(2S,4R,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-2-propyl-1,3-dioxane
CID 70593028
4-[(2-fluorophenyl)methoxy]-2,2-dimethyloxolane
CID 21326643
(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 54442109
1-fluoro-2-[(2-fluorophenyl)methoxymethyl]benzene
CID 67509440
2,2-diethyl-3-[(2-fluorophenyl)methoxy]cyclobutan-1-ol
CID 66344808

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine?
The IUPAC name of (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine (CID 54459390) is (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine.
What is the SMILES notation for (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine?
The canonical SMILES for (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine is CC[C@H]1O[C@@H]2OCCO[C@@H]2[C@H]1OCc1ccccc1F.
What is the InChIKey of (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine?
The InChIKey is XANOZNOQSZUSKA-BARDWOONSA-N. The full InChI is InChI=1S/C15H19FO4/c1-2-12-13(14-15(20-12)18-8-7-17-14)19-9-10-5-3-4-6-11(10)16/h3-6,12-15H,2,7-9H2,1H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine?
(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine has a molecular weight of 282.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine is sourced from PubChem (CID 54459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).