2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane

C25H32AlFO4 — CID 73349725

IUPAC2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane
SMILESC[C@H]1[C@H](C[Al](C)C#Cc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C16H25O4.C8H4F.CH3.Al/c1-9-5-6-13-10(2)11(3)17-14-16(13)12(9)7-8-15(4,18-14)19-20-16;1-2-7-3-5-8(9)6-4-7;;/h9-14H,3,5-8H2,1-2,4H3;3-6H;1H3;/t9-,10+,11+,12+,13+,14-,15+,16-;;;/m1.../s1
InChIKeyYUJKVEXURXNKSM-MSLJRCPKSA-N
MW442.51 g/mol
LogP5.09
Rot. Bonds2

About 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane

2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane (PubChem CID 73349725) has the molecular formula C25H32AlFO4 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane
PubChem CID73349725
Molecular FormulaC25H32AlFO4
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane
SMILESC[C@H]1[C@H](C[Al](C)C#Cc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C16H25O4.C8H4F.CH3.Al/c1-9-5-6-13-10(2)11(3)17-14-16(13)12(9)7-8-15(4,18-14)19-20-16;1-2-7-3-5-8(9)6-4-7;;/h9-14H,3,5-8H2,1-2,4H3;3-6H;1H3;/t9-,10+,11+,12+,13+,14-,15+,16-;;;/m1.../s1
InChIKeyYUJKVEXURXNKSM-MSLJRCPKSA-N
XLogP5.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?
The IUPAC name of 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane (CID 73349725) is 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane.
What is the SMILES notation for 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?
The canonical SMILES for 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane is C[C@H]1[C@H](C[Al](C)C#Cc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?
The InChIKey is YUJKVEXURXNKSM-MSLJRCPKSA-N. The full InChI is InChI=1S/C16H25O4.C8H4F.CH3.Al/c1-9-5-6-13-10(2)11(3)17-14-16(13)12(9)7-8-15(4,18-14)19-20-16;1-2-7-3-5-8(9)6-4-7;;/h9-14H,3,5-8H2,1-2,4H3;3-6H;1H3;/t9-,10+,11+,12+,13+,14-,15+,16-;;;/m1.../s1.
What are the key properties of 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?
2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane has a molecular weight of 442.51 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethynyl-methyl-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane is sourced from PubChem (CID 73349725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).