(4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane

C32H40F13IO6 — CID 23635812

About (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 23635812) has the molecular formula C32H40F13IO6 and a molecular weight of 894.54 g/mol. Its IUPAC name is (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

• Compound Name: (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
• PubChem CID: 23635812
• Molecular Formula: C32H40F13IO6
• Molecular Weight: 894.54 g/mol
• Exact Mass: 894.17
• IUPAC Name: (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
• SMILES: CCOCOC(/C=C\C[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@H]1OC(C)(C)O[C@H]1CCI
• InChI: InChI=1S/C32H40F13IO6/c1-5-47-19-50-23(25-24(14-16-46)51-26(3,4)52-25)9-6-8-20(2)49-18-21-10-12-22(13-11-21)48-17-7-15-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45/h6,9-13,20,23-25H,5,7-8,14-19H2,1-4H3/b9-6-/t20-,23?,24+,25-/m1/s1
• InChIKey: BLTPNKNERQRQEZ-COYHSZDOSA-N
• XLogP: 10.16
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.54
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?

The IUPAC name of (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane (CID 23635812) is (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane.

What is the SMILES notation for (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?

The canonical SMILES for (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane is CCOCOC(/C=C\C[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@H]1OC(C)(C)O[C@H]1CCI.

What is the InChIKey of (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?

The InChIKey is BLTPNKNERQRQEZ-COYHSZDOSA-N. The full InChI is InChI=1S/C32H40F13IO6/c1-5-47-19-50-23(25-24(14-16-46)51-26(3,4)52-25)9-6-8-20(2)49-18-21-10-12-22(13-11-21)48-17-7-15-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45/h6,9-13,20,23-25H,5,7-8,14-19H2,1-4H3/b9-6-/t20-,23?,24+,25-/m1/s1.

What are the key properties of (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?

(4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 894.54 g/mol, XLogP of 10.16, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 23635812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).