(1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one

C12H15F3O3 — CID 102394457

IUPAC(1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C(F)(F)F)OC(=O)O[C@H]21
InChIInChI=1S/C12H15F3O3/c1-9(2)6-4-5-10(9,3)11(12(13,14)15)7(6)17-8(16)18-11/h6-7H,4-5H2,1-3H3/t6-,7-,10-,11-/m1/s1
InChIKeyLOFHQCHUJOSNGF-JJHYMCDRSA-N
MW264.24 g/mol
LogP3.28
Rot. Bonds

About (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one

(1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 102394457) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
PubChem CID102394457
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name(1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C(F)(F)F)OC(=O)O[C@H]21
InChIInChI=1S/C12H15F3O3/c1-9(2)6-4-5-10(9,3)11(12(13,14)15)7(6)17-8(16)18-11/h6-7H,4-5H2,1-3H3/t6-,7-,10-,11-/m1/s1
InChIKeyLOFHQCHUJOSNGF-JJHYMCDRSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one (CID 102394457) is (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C(F)(F)F)OC(=O)O[C@H]21.
What is the InChIKey of (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is LOFHQCHUJOSNGF-JJHYMCDRSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-9(2)6-4-5-10(9,3)11(12(13,14)15)7(6)17-8(16)18-11/h6-7H,4-5H2,1-3H3/t6-,7-,10-,11-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 264.24 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1,10,10-trimethyl-2-(trifluoromethyl)-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 102394457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).