(3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C14H21F3O6 — CID 135055123

IUPAC(3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)OCC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)C(F)(F)F)O1
InChIInChI=1S/C14H21F3O6/c1-11(2)19-6-7(21-11)5-8-13(18,14(15,16)17)9-10(20-8)23-12(3,4)22-9/h7-10,18H,5-6H2,1-4H3/t7?,8-,9+,10-,13-/m1/s1
InChIKeyAKZNIBPLTWKCPN-FPXOJLEASA-N
MW342.31 g/mol
LogP1.70
Rot. Bonds2

About (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 135055123) has the molecular formula C14H21F3O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID135055123
Molecular FormulaC14H21F3O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name(3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)OCC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)C(F)(F)F)O1
InChIInChI=1S/C14H21F3O6/c1-11(2)19-6-7(21-11)5-8-13(18,14(15,16)17)9-10(20-8)23-12(3,4)22-9/h7-10,18H,5-6H2,1-4H3/t7?,8-,9+,10-,13-/m1/s1
InChIKeyAKZNIBPLTWKCPN-FPXOJLEASA-N
XLogP1.70
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 135055123) is (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is CC1(C)OCC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)C(F)(F)F)O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is AKZNIBPLTWKCPN-FPXOJLEASA-N. The full InChI is InChI=1S/C14H21F3O6/c1-11(2)19-6-7(21-11)5-8-13(18,14(15,16)17)9-10(20-8)23-12(3,4)22-9/h7-10,18H,5-6H2,1-4H3/t7?,8-,9+,10-,13-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 342.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 135055123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).