[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

C18H22F2O5 — CID 58060794

IUPAC[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[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)OC2C1(F)F
InChIInChI=1S/C18H22F2O5/c1-17(2,3)16(21)24-13-10-22-12-9-23-15(11-7-5-4-6-8-11)25-14(12)18(13,19)20/h4-8,12-15H,9-10H2,1-3H3/t12-,13+,14?,15-/m1/s1
InChIKeyORUVJSGZXAPRAX-IZGVIRRGSA-N
MW356.37 g/mol
LogP3.09
Rot. Bonds2

About [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (PubChem CID 58060794) has the molecular formula C18H22F2O5 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
PubChem CID58060794
Molecular FormulaC18H22F2O5
Molecular Weight356.37 g/mol
Exact Mass356.14
IUPAC Name[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[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)OC2C1(F)F
InChIInChI=1S/C18H22F2O5/c1-17(2,3)16(21)24-13-10-22-12-9-23-15(11-7-5-4-6-8-11)25-14(12)18(13,19)20/h4-8,12-15H,9-10H2,1-3H3/t12-,13+,14?,15-/m1/s1
InChIKeyORUVJSGZXAPRAX-IZGVIRRGSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (CID 58060794) is [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[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)OC2C1(F)F.
What is the InChIKey of [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is ORUVJSGZXAPRAX-IZGVIRRGSA-N. The full InChI is InChI=1S/C18H22F2O5/c1-17(2,3)16(21)24-13-10-22-12-9-23-15(11-7-5-4-6-8-11)25-14(12)18(13,19)20/h4-8,12-15H,9-10H2,1-3H3/t12-,13+,14?,15-/m1/s1.
What are the key properties of [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 356.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58060794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).