[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

C18H23FO5 — CID 58060813

IUPAC[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1F
InChIInChI=1S/C18H23FO5/c1-18(2,3)17(20)23-12-9-21-13-10-22-16(24-15(13)14(12)19)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15?,16+/m0/s1
InChIKeyQLEOGVFOJWVISD-QCFNQLOMSA-N
MW338.38 g/mol
LogP2.80
Rot. Bonds2

About [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (PubChem CID 58060813) has the molecular formula C18H23FO5 and a molecular weight of 338.38 g/mol. Its IUPAC name is [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
PubChem CID58060813
Molecular FormulaC18H23FO5
Molecular Weight338.38 g/mol
Exact Mass338.15
IUPAC Name[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1F
InChIInChI=1S/C18H23FO5/c1-18(2,3)17(20)23-12-9-21-13-10-22-16(24-15(13)14(12)19)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15?,16+/m0/s1
InChIKeyQLEOGVFOJWVISD-QCFNQLOMSA-N
XLogP2.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (CID 58060813) is [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1F.
What is the InChIKey of [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is QLEOGVFOJWVISD-QCFNQLOMSA-N. The full InChI is InChI=1S/C18H23FO5/c1-18(2,3)17(20)23-12-9-21-13-10-22-16(24-15(13)14(12)19)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15?,16+/m0/s1.
What are the key properties of [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 338.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58060813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).