2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid

C23H28F2O7 — CID 176696890

IUPAC2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid
SMILESC[C@H]1[C@H](Oc2cc(F)c(CC(=O)O)c(F)c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H28F2O7/c1-11-4-5-16-12(2)20(28-13-8-17(24)14(10-19(26)27)18(25)9-13)29-21-23(16)15(11)6-7-22(3,30-21)31-32-23/h8-9,11-12,15-16,20-21H,4-7,10H2,1-3H3,(H,26,27)/t11-,12-,15+,16+,20-,21-,22-,23-/m1/s1
InChIKeyXKOBPZOOADPWLG-HTEBKASUSA-N
MW454.47 g/mol
LogP4.18
Rot. Bonds4

About 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid

2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid (PubChem CID 176696890) has the molecular formula C23H28F2O7 and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid
PubChem CID176696890
Molecular FormulaC23H28F2O7
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid
SMILESC[C@H]1[C@H](Oc2cc(F)c(CC(=O)O)c(F)c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H28F2O7/c1-11-4-5-16-12(2)20(28-13-8-17(24)14(10-19(26)27)18(25)9-13)29-21-23(16)15(11)6-7-22(3,30-21)31-32-23/h8-9,11-12,15-16,20-21H,4-7,10H2,1-3H3,(H,26,27)/t11-,12-,15+,16+,20-,21-,22-,23-/m1/s1
InChIKeyXKOBPZOOADPWLG-HTEBKASUSA-N
XLogP4.18
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetic acid
CID 11281940
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
(1R,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10809658
1-[4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]ethanone
CID 118067868
4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol
CID 44559193
oxalic acid;2-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 175689253
3-[(dimethylamino)methyl]-5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenol
CID 164613795
4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzenethiol
CID 44559194
(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one
CID 118654532
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 140718359
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid?
The IUPAC name of 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid (CID 176696890) is 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid is C[C@H]1[C@H](Oc2cc(F)c(CC(=O)O)c(F)c2)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-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid?
The InChIKey is XKOBPZOOADPWLG-HTEBKASUSA-N. The full InChI is InChI=1S/C23H28F2O7/c1-11-4-5-16-12(2)20(28-13-8-17(24)14(10-19(26)27)18(25)9-13)29-21-23(16)15(11)6-7-22(3,30-21)31-32-23/h8-9,11-12,15-16,20-21H,4-7,10H2,1-3H3,(H,26,27)/t11-,12-,15+,16+,20-,21-,22-,23-/m1/s1.
What are the key properties of 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid?
2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid has a molecular weight of 454.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[[(1R,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]oxy]phenyl]acetic acid is sourced from PubChem (CID 176696890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).