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

C10H11F3O6 — CID 138980615

IUPAC(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-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]3OC(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H11F3O6/c1-9(2)17-6-4-3(16-8(6)19-9)5(7(14)15-4)18-10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5+,6+,8+/m0/s1
InChIKeyTUSBSNAVXAGJJO-XLIHNKEPSA-N
MW284.19 g/mol
LogP0.69
Rot. Bonds1

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

(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 138980615) has the molecular formula C10H11F3O6 and a molecular weight of 284.19 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID138980615
Molecular FormulaC10H11F3O6
Molecular Weight284.19 g/mol
Exact Mass284.05
IUPAC Name(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-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]3OC(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H11F3O6/c1-9(2)17-6-4-3(16-8(6)19-9)5(7(14)15-4)18-10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5+,6+,8+/m0/s1
InChIKeyTUSBSNAVXAGJJO-XLIHNKEPSA-N
XLogP0.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 9943092
2,3:5,6-Di-O-isopropylidene-L-gulono-1,4-lactone
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CID 11032561
Glucuronic acid, triacetate, D-
CID 11066581
2,3:5,6-Di-O-isopropylidene-D-talonoic acid-1,4-lactone
CID 11311454
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 12728780

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 138980615) is (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-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]3OC(F)(F)F)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is TUSBSNAVXAGJJO-XLIHNKEPSA-N. The full InChI is InChI=1S/C10H11F3O6/c1-9(2)17-6-4-3(16-8(6)19-9)5(7(14)15-4)18-10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5+,6+,8+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 284.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 138980615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).