(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane

C20H19FO4 — CID 134928261

IUPAC(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
SMILESFc1ccc([C@H]2OO[C@@H]3[C@H]4CC[C@H](C4)[C@]3(c3ccccc3)OO2)cc1
InChIInChI=1S/C20H19FO4/c21-17-10-7-13(8-11-17)19-23-22-18-14-6-9-16(12-14)20(18,25-24-19)15-4-2-1-3-5-15/h1-5,7-8,10-11,14,16,18-19H,6,9,12H2/t14-,16+,18+,19-,20-/m0/s1
InChIKeyLDDQLKCZGVEWLE-UKWWORSXSA-N
MW342.37 g/mol
LogP4.43
Rot. Bonds2

About (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane

(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane (PubChem CID 134928261) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane.

Molecular Properties

Compound Name(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
PubChem CID134928261
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
SMILESFc1ccc([C@H]2OO[C@@H]3[C@H]4CC[C@H](C4)[C@]3(c3ccccc3)OO2)cc1
InChIInChI=1S/C20H19FO4/c21-17-10-7-13(8-11-17)19-23-22-18-14-6-9-16(12-14)20(18,25-24-19)15-4-2-1-3-5-15/h1-5,7-8,10-11,14,16,18-19H,6,9,12H2/t14-,16+,18+,19-,20-/m0/s1
InChIKeyLDDQLKCZGVEWLE-UKWWORSXSA-N
XLogP4.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
The IUPAC name of (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane (CID 134928261) is (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane.
What is the SMILES notation for (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
The canonical SMILES for (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane is Fc1ccc([C@H]2OO[C@@H]3[C@H]4CC[C@H](C4)[C@]3(c3ccccc3)OO2)cc1.
What is the InChIKey of (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
The InChIKey is LDDQLKCZGVEWLE-UKWWORSXSA-N. The full InChI is InChI=1S/C20H19FO4/c21-17-10-7-13(8-11-17)19-23-22-18-14-6-9-16(12-14)20(18,25-24-19)15-4-2-1-3-5-15/h1-5,7-8,10-11,14,16,18-19H,6,9,12H2/t14-,16+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane?
(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane has a molecular weight of 342.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane is sourced from PubChem (CID 134928261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).