(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol

C10H15F3O4 — CID 137495654

IUPAC(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2C[C@H](CO)[C@](O)(C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H15F3O4/c1-8(2)16-6-3-5(4-14)9(15,7(6)17-8)10(11,12)13/h5-7,14-15H,3-4H2,1-2H3/t5-,6+,7+,9-/m1/s1
InChIKeyYFYIGHHJPWMAMF-UTSKPXGSSA-N
MW256.22 g/mol
LogP0.81
Rot. Bonds1

About (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol

(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 137495654) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID137495654
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2C[C@H](CO)[C@](O)(C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H15F3O4/c1-8(2)16-6-3-5(4-14)9(15,7(6)17-8)10(11,12)13/h5-7,14-15H,3-4H2,1-2H3/t5-,6+,7+,9-/m1/s1
InChIKeyYFYIGHHJPWMAMF-UTSKPXGSSA-N
XLogP0.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol (CID 137495654) is (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@H]2C[C@H](CO)[C@](O)(C(F)(F)F)[C@H]2O1.
What is the InChIKey of (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is YFYIGHHJPWMAMF-UTSKPXGSSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-8(2)16-6-3-5(4-14)9(15,7(6)17-8)10(11,12)13/h5-7,14-15H,3-4H2,1-2H3/t5-,6+,7+,9-/m1/s1.
What are the key properties of (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 256.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 137495654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).