(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C10H11F3O5 — CID 100922564

IUPAC(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@@H]3C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H11F3O5/c1-9(2)17-6-5-4(16-8(6)18-9)3(7(14)15-5)10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5+,6-,8-/m1/s1
InChIKeyCMYNIAIDDLGSIF-QOHYDMMQSA-N
MW268.19 g/mol
LogP0.97
Rot. Bonds

About (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 100922564) has the molecular formula C10H11F3O5 and a molecular weight of 268.19 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID100922564
Molecular FormulaC10H11F3O5
Molecular Weight268.19 g/mol
Exact Mass268.06
IUPAC Name(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@@H]3C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H11F3O5/c1-9(2)17-6-5-4(16-8(6)18-9)3(7(14)15-5)10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5+,6-,8-/m1/s1
InChIKeyCMYNIAIDDLGSIF-QOHYDMMQSA-N
XLogP0.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 100922564) is (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@@H]3C(F)(F)F)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is CMYNIAIDDLGSIF-QOHYDMMQSA-N. The full InChI is InChI=1S/C10H11F3O5/c1-9(2)17-6-5-4(16-8(6)18-9)3(7(14)15-5)10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5+,6-,8-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 268.19 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 100922564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).