(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane

C16H25F3O3 — CID 167212854

IUPAC(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane
SMILESCC1CCC2CCC[C@H]3C(C)C(OCC(F)(F)F)OC(O1)C23
InChIInChI=1S/C16H25F3O3/c1-9-6-7-11-4-3-5-12-10(2)14(20-8-16(17,18)19)22-15(21-9)13(11)12/h9-15H,3-8H2,1-2H3/t9?,10?,11?,12-,13?,14?,15?/m0/s1
InChIKeyGFDQVUSEFYFJRJ-XJLUGJDRSA-N
MW322.37 g/mol
LogP4.12
Rot. Bonds2

About (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane

(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane (PubChem CID 167212854) has the molecular formula C16H25F3O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane.

Molecular Properties

Compound Name(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane
PubChem CID167212854
Molecular FormulaC16H25F3O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane
SMILESCC1CCC2CCC[C@H]3C(C)C(OCC(F)(F)F)OC(O1)C23
InChIInChI=1S/C16H25F3O3/c1-9-6-7-11-4-3-5-12-10(2)14(20-8-16(17,18)19)22-15(21-9)13(11)12/h9-15H,3-8H2,1-2H3/t9?,10?,11?,12-,13?,14?,15?/m0/s1
InChIKeyGFDQVUSEFYFJRJ-XJLUGJDRSA-N
XLogP4.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane?
The IUPAC name of (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane (CID 167212854) is (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane.
What is the SMILES notation for (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane?
The canonical SMILES for (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane is CC1CCC2CCC[C@H]3C(C)C(OCC(F)(F)F)OC(O1)C23.
What is the InChIKey of (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane?
The InChIKey is GFDQVUSEFYFJRJ-XJLUGJDRSA-N. The full InChI is InChI=1S/C16H25F3O3/c1-9-6-7-11-4-3-5-12-10(2)14(20-8-16(17,18)19)22-15(21-9)13(11)12/h9-15H,3-8H2,1-2H3/t9?,10?,11?,12-,13?,14?,15?/m0/s1.
What are the key properties of (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane?
(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane has a molecular weight of 322.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane is sourced from PubChem (CID 167212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).