(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

C16H23F3O5 — CID 171345796

IUPAC(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(O)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C16H23F3O5/c1-8-4-5-11-9(2)15(20,16(17,18)19)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14/h8-12,20H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15?/m1/s1
InChIKeyQPGCYSREBONXHE-UQPQWNQYSA-N
MW352.35 g/mol
LogP3.12
Rot. Bonds

About (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol (PubChem CID 171345796) has the molecular formula C16H23F3O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
PubChem CID171345796
Molecular FormulaC16H23F3O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(O)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C16H23F3O5/c1-8-4-5-11-9(2)15(20,16(17,18)19)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14/h8-12,20H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15?/m1/s1
InChIKeyQPGCYSREBONXHE-UQPQWNQYSA-N
XLogP3.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
The IUPAC name of (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol (CID 171345796) is (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol.
What is the SMILES notation for (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
The canonical SMILES for (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol is C[C@@H]1CC[C@H]2[C@@H](C)C(O)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
The InChIKey is QPGCYSREBONXHE-UQPQWNQYSA-N. The full InChI is InChI=1S/C16H23F3O5/c1-8-4-5-11-9(2)15(20,16(17,18)19)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14/h8-12,20H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15?/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol has a molecular weight of 352.35 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol is sourced from PubChem (CID 171345796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).