(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C19H27F3O5 — CID 102187613

IUPAC(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC=C1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O4)O[C@@]1(OC(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3O5/c1-10(2)23-18(19(20,21)22)12(4)14-7-6-11(3)13-8-9-16(5)24-15(25-18)17(13,14)27-26-16/h10-11,13-15H,4,6-9H2,1-3,5H3/t11-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyZILUEAHKEVVSHK-BKVDKFKQSA-N
MW392.41 g/mol
LogP4.47
Rot. Bonds2

About (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 102187613) has the molecular formula C19H27F3O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID102187613
Molecular FormulaC19H27F3O5
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC=C1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O4)O[C@@]1(OC(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3O5/c1-10(2)23-18(19(20,21)22)12(4)14-7-6-11(3)13-8-9-16(5)24-15(25-18)17(13,14)27-26-16/h10-11,13-15H,4,6-9H2,1-3,5H3/t11-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyZILUEAHKEVVSHK-BKVDKFKQSA-N
XLogP4.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Related Compounds

1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 500364
(1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 11000442
(1S,4S,5R,8S,9R,10S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 143554162
(1S,4S,5S,8S,9S,10S,12S,13S)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 87314286
[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine
CID 146927018
1,5,9-trimethyl-10-(trifluoromethyl)-10-[(E)-4-[[1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 142697653
(1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 59539365
(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one
CID 10378335
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-propan-2-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 156554676
(1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121360142
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
(1R,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfonylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 158107183

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 102187613) is (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C=C1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O4)O[C@@]1(OC(C)C)C(F)(F)F.
What is the InChIKey of (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is ZILUEAHKEVVSHK-BKVDKFKQSA-N. The full InChI is InChI=1S/C19H27F3O5/c1-10(2)23-18(19(20,21)22)12(4)14-7-6-11(3)13-8-9-16(5)24-15(25-18)17(13,14)27-26-16/h10-11,13-15H,4,6-9H2,1-3,5H3/t11-,13+,14+,15+,16-,17-,18-/m1/s1.
What are the key properties of (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 392.41 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-10-propan-2-yloxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 102187613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).