(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

C16H22BrF3O4 — CID 87314286

IUPAC(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
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@](Br)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4
InChIInChI=1S/C16H22BrF3O4/c1-8-4-5-11-9(2)15(17,16(18,19)20)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11-,12-,13-,14-,15+/m0/s1
InChIKeyKCBATTAHFCLYTC-UEEBYMINSA-N
MW415.25 g/mol
LogP4.52
Rot. Bonds

About (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

(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 (PubChem CID 87314286) has the molecular formula C16H22BrF3O4 and a molecular weight of 415.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87314286
Molecular FormulaC16H22BrF3O4
Molecular Weight415.25 g/mol
Exact Mass414.07
IUPAC Name(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
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@](Br)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4
InChIInChI=1S/C16H22BrF3O4/c1-8-4-5-11-9(2)15(17,16(18,19)20)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11-,12-,13-,14-,15+/m0/s1
InChIKeyKCBATTAHFCLYTC-UEEBYMINSA-N
XLogP4.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@H]2[C@H](C)[C@](Br)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4.
What is the InChIKey of (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?
The InChIKey is KCBATTAHFCLYTC-UEEBYMINSA-N. The full InChI is InChI=1S/C16H22BrF3O4/c1-8-4-5-11-9(2)15(17,16(18,19)20)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11-,12-,13-,14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.25 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87314286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).