(8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

C21H20F2O3 — CID 71527230

IUPAC(8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(F)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20F2O3/c1-14(15-4-8-17(22)9-5-15)19-20(16-6-10-18(23)11-7-16)24-21(26-25-19)12-2-3-13-21/h4-11,19-20H,1-3,12-13H2/t19-,20-/m1/s1
InChIKeyPIFIQRIRQYPSBF-WOJBJXKFSA-N
MW358.38 g/mol
LogP5.34
Rot. Bonds3

About (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

(8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (PubChem CID 71527230) has the molecular formula C21H20F2O3 and a molecular weight of 358.38 g/mol. Its IUPAC name is (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name(8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
PubChem CID71527230
Molecular FormulaC21H20F2O3
Molecular Weight358.38 g/mol
Exact Mass358.14
IUPAC Name(8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(F)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20F2O3/c1-14(15-4-8-17(22)9-5-15)19-20(16-6-10-18(23)11-7-16)24-21(26-25-19)12-2-3-13-21/h4-11,19-20H,1-3,12-13H2/t19-,20-/m1/s1
InChIKeyPIFIQRIRQYPSBF-WOJBJXKFSA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethoxy-2,5-diphenyl-1,4-dioxane
CID 5059104
Rel-(4a'R,7a'R)-6',7a'-bis(4-fluorophenyl)-4a',7a'-dihydro-7'H-spiro[cyclopentane-1,3'-cyclopenta[e][1,2,4]trioxine]
CID 9976417
1,4-Dioxaspiro[4.5]decane, 2-phenyl-
CID 97830
2,3-Diphenyl-1,4-dioxane
CID 271103
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
3-(4-Fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
CID 10540556
3-[1-(3,4-Difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166626233
8-[1-(3,4-Difluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166626401
8-[1-(2,4-Difluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166626629
3-[1-(4-Fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784680
8-[1-(4-Fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 44299855
2,2-Diphenyldioxolane
CID 283230

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (CID 71527230) is (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is C=C(c1ccc(F)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is PIFIQRIRQYPSBF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H20F2O3/c1-14(15-4-8-17(22)9-5-15)19-20(16-6-10-18(23)11-7-16)24-21(26-25-19)12-2-3-13-21/h4-11,19-20H,1-3,12-13H2/t19-,20-/m1/s1.
What are the key properties of (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
(8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 358.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-(4-fluorophenyl)-8-[1-(4-fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 71527230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).