(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

C9H13F3O5 — CID 11032553

IUPAC(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](O)(C(F)(F)F)O[C@@H]2CO
InChIInChI=1S/C9H13F3O5/c1-7(2)16-5-4(3-13)15-8(14,6(5)17-7)9(10,11)12/h4-6,13-14H,3H2,1-2H3/t4-,5-,6-,8-/m1/s1
InChIKeyFYHLUOXECMLNNG-UAKXSSHOSA-N
MW258.19 g/mol
LogP0.15
Rot. Bonds1

About (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (PubChem CID 11032553) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
PubChem CID11032553
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](O)(C(F)(F)F)O[C@@H]2CO
InChIInChI=1S/C9H13F3O5/c1-7(2)16-5-4(3-13)15-8(14,6(5)17-7)9(10,11)12/h4-6,13-14H,3H2,1-2H3/t4-,5-,6-,8-/m1/s1
InChIKeyFYHLUOXECMLNNG-UAKXSSHOSA-N
XLogP0.15
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (CID 11032553) is (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is CC1(C)O[C@H]2[C@@H](O1)[C@](O)(C(F)(F)F)O[C@@H]2CO.
What is the InChIKey of (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The InChIKey is FYHLUOXECMLNNG-UAKXSSHOSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-7(2)16-5-4(3-13)15-8(14,6(5)17-7)9(10,11)12/h4-6,13-14H,3H2,1-2H3/t4-,5-,6-,8-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol has a molecular weight of 258.19 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 11032553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).