(1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C35H48F6O10 — CID 89197719

IUPAC(1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@](OC/C=C\CO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@@H]4CCC1[C@]32OO4
InChIInChI=1S/C35H48F6O10/c1-18-8-10-24-20(3)32(34(36,37)38,46-27-30(24)22(18)12-13-26(44-27)48-50-30)42-16-6-7-17-43-33(35(39,40)41)21(4)25-11-9-19(2)23-14-15-29(5)45-28(47-33)31(23,25)51-49-29/h6-7,18-28H,8-17H2,1-5H3/b7-6-/t18-,19-,20-,21-,22?,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-/m1/s1
InChIKeyHBSRDTMLTMRGNK-MVUHZIRKSA-N
MW742.75 g/mol
LogP7.47
Rot. Bonds6

About (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 89197719) has the molecular formula C35H48F6O10 and a molecular weight of 742.75 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID89197719
Molecular FormulaC35H48F6O10
Molecular Weight742.75 g/mol
Exact Mass742.32
IUPAC Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@](OC/C=C\CO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@@H]4CCC1[C@]32OO4
InChIInChI=1S/C35H48F6O10/c1-18-8-10-24-20(3)32(34(36,37)38,46-27-30(24)22(18)12-13-26(44-27)48-50-30)42-16-6-7-17-43-33(35(39,40)41)21(4)25-11-9-19(2)23-14-15-29(5)45-28(47-33)31(23,25)51-49-29/h6-7,18-28H,8-17H2,1-5H3/b7-6-/t18-,19-,20-,21-,22?,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-/m1/s1
InChIKeyHBSRDTMLTMRGNK-MVUHZIRKSA-N
XLogP7.47
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.75
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 89197719) is (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OC/C=C\CO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@@H]4CCC1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is HBSRDTMLTMRGNK-MVUHZIRKSA-N. The full InChI is InChI=1S/C35H48F6O10/c1-18-8-10-24-20(3)32(34(36,37)38,46-27-30(24)22(18)12-13-26(44-27)48-50-30)42-16-6-7-17-43-33(35(39,40)41)21(4)25-11-9-19(2)23-14-15-29(5)45-28(47-33)31(23,25)51-49-29/h6-7,18-28H,8-17H2,1-5H3/b7-6-/t18-,19-,20-,21-,22?,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 742.75 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[(Z)-4-[[(1S,5R,8S,9R,10R,12S,13R)-5,9-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 89197719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).