(2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane

C22H22F2O2 — CID 51040541

IUPAC(2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane
SMILESC=C1CO[C@@H](c2ccc(F)cc2)CC(=C)CO[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2O2/c1-15-11-21(17-3-7-19(23)8-4-17)26-14-16(2)12-22(25-13-15)18-5-9-20(24)10-6-18/h3-10,21-22H,1-2,11-14H2/t21-,22+
InChIKeyHQTQRUIHWZAEBU-SZPZYZBQSA-N
MW356.41 g/mol
LogP5.69
Rot. Bonds2

About (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane

(2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane (PubChem CID 51040541) has the molecular formula C22H22F2O2 and a molecular weight of 356.41 g/mol. Its IUPAC name is (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane.

Molecular Properties

Compound Name(2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane
PubChem CID51040541
Molecular FormulaC22H22F2O2
Molecular Weight356.41 g/mol
Exact Mass356.16
IUPAC Name(2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane
SMILESC=C1CO[C@@H](c2ccc(F)cc2)CC(=C)CO[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2O2/c1-15-11-21(17-3-7-19(23)8-4-17)26-14-16(2)12-22(25-13-15)18-5-9-20(24)10-6-18/h3-10,21-22H,1-2,11-14H2/t21-,22+
InChIKeyHQTQRUIHWZAEBU-SZPZYZBQSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane?
The IUPAC name of (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane (CID 51040541) is (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane.
What is the SMILES notation for (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane?
The canonical SMILES for (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane is C=C1CO[C@@H](c2ccc(F)cc2)CC(=C)CO[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane?
The InChIKey is HQTQRUIHWZAEBU-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H22F2O2/c1-15-11-21(17-3-7-19(23)8-4-17)26-14-16(2)12-22(25-13-15)18-5-9-20(24)10-6-18/h3-10,21-22H,1-2,11-14H2/t21-,22+.
What are the key properties of (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane?
(2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane has a molecular weight of 356.41 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2,7-bis(4-fluorophenyl)-4,9-dimethylidene-1,6-dioxecane is sourced from PubChem (CID 51040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).