(3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C14H23FO4 — CID 121245831

IUPAC(3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC=C[C@]1(COCCCC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1F
InChIInChI=1S/C14H23FO4/c1-5-7-8-16-9-14(6-2)11(15)10-12(19-14)18-13(3,4)17-10/h6,10-12H,2,5,7-9H2,1,3-4H3/t10-,11+,12+,14-/m1/s1
InChIKeyZZJPXYOQCJIRMW-OWTLIXCDSA-N
MW274.33 g/mol
LogP2.57
Rot. Bonds6

About (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 121245831) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID121245831
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Name(3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC=C[C@]1(COCCCC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1F
InChIInChI=1S/C14H23FO4/c1-5-7-8-16-9-14(6-2)11(15)10-12(19-14)18-13(3,4)17-10/h6,10-12H,2,5,7-9H2,1,3-4H3/t10-,11+,12+,14-/m1/s1
InChIKeyZZJPXYOQCJIRMW-OWTLIXCDSA-N
XLogP2.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 121245831) is (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is C=C[C@]1(COCCCC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1F.
What is the InChIKey of (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is ZZJPXYOQCJIRMW-OWTLIXCDSA-N. The full InChI is InChI=1S/C14H23FO4/c1-5-7-8-16-9-14(6-2)11(15)10-12(19-14)18-13(3,4)17-10/h6,10-12H,2,5,7-9H2,1,3-4H3/t10-,11+,12+,14-/m1/s1.
What are the key properties of (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 274.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aS)-5-(butoxymethyl)-5-ethenyl-6-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 121245831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).