3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol

C19H29F3O7 — CID 11384771

IUPAC3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol
SMILESC[C@@H]1CCC2[C@@H](C)[C@](OCC(O)CO)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C19H29F3O7/c1-10-4-5-14-11(2)18(19(20,21)22,25-9-12(24)8-23)27-15-17(14)13(10)6-7-16(3,26-15)28-29-17/h10-15,23-24H,4-9H2,1-3H3/t10-,11-,12?,13+,14?,15+,16+,17-,18-/m1/s1
InChIKeyPWAZQZUXROLVEY-BJYJPCOXSA-N
MW426.43 g/mol
LogP2.50
Rot. Bonds4

About 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol

3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol (PubChem CID 11384771) has the molecular formula C19H29F3O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol
PubChem CID11384771
Molecular FormulaC19H29F3O7
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol
SMILESC[C@@H]1CCC2[C@@H](C)[C@](OCC(O)CO)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C19H29F3O7/c1-10-4-5-14-11(2)18(19(20,21)22,25-9-12(24)8-23)27-15-17(14)13(10)6-7-16(3,26-15)28-29-17/h10-15,23-24H,4-9H2,1-3H3/t10-,11-,12?,13+,14?,15+,16+,17-,18-/m1/s1
InChIKeyPWAZQZUXROLVEY-BJYJPCOXSA-N
XLogP2.50
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol (CID 11384771) is 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol is C[C@@H]1CCC2[C@@H](C)[C@](OCC(O)CO)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol?
The InChIKey is PWAZQZUXROLVEY-BJYJPCOXSA-N. The full InChI is InChI=1S/C19H29F3O7/c1-10-4-5-14-11(2)18(19(20,21)22,25-9-12(24)8-23)27-15-17(14)13(10)6-7-16(3,26-15)28-29-17/h10-15,23-24H,4-9H2,1-3H3/t10-,11-,12?,13+,14?,15+,16+,17-,18-/m1/s1.
What are the key properties of 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol?
3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol has a molecular weight of 426.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 11384771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).