(3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol

C9H13F3O4 — CID 101377345

IUPAC(3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol
SMILESCC1(C)O[C@H]2[C@H](O)C[C@](O)(C(F)(F)F)[C@H]2O1
InChIInChI=1S/C9H13F3O4/c1-7(2)15-5-4(13)3-8(14,6(5)16-7)9(10,11)12/h4-6,13-14H,3H2,1-2H3/t4-,5+,6+,8-/m1/s1
InChIKeySDQFSXUTPZLQEX-FZGKIIIMSA-N
MW242.19 g/mol
LogP0.56
Rot. Bonds

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

(3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol (PubChem CID 101377345) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol.

Molecular Properties

Compound Name(3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol
PubChem CID101377345
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name(3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol
SMILESCC1(C)O[C@H]2[C@H](O)C[C@](O)(C(F)(F)F)[C@H]2O1
InChIInChI=1S/C9H13F3O4/c1-7(2)15-5-4(13)3-8(14,6(5)16-7)9(10,11)12/h4-6,13-14H,3H2,1-2H3/t4-,5+,6+,8-/m1/s1
InChIKeySDQFSXUTPZLQEX-FZGKIIIMSA-N
XLogP0.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R,6R)-5,5-difluoro-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
CID 146169015
(3R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a,6-triol
CID 134857231
(3aS,4R,5R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
CID 137495654
(2R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol
CID 45114003
(2R,3R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a,6-triol
CID 102174495
(4R,6S)-4-(hydroxymethyl)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 134832532
(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134974476
(1R)-1-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 132937217
(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10262245
(3AR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 126455451
(3aS,4S,6S,6aR)-2,2,6-trimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10877589
(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 15334107

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol?
The IUPAC name of (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol (CID 101377345) is (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol.
What is the SMILES notation for (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol?
The canonical SMILES for (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol is CC1(C)O[C@H]2[C@H](O)C[C@](O)(C(F)(F)F)[C@H]2O1.
What is the InChIKey of (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol?
The InChIKey is SDQFSXUTPZLQEX-FZGKIIIMSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-7(2)15-5-4(13)3-8(14,6(5)16-7)9(10,11)12/h4-6,13-14H,3H2,1-2H3/t4-,5+,6+,8-/m1/s1.
What are the key properties of (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol?
(3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol has a molecular weight of 242.19 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aS)-2,2-dimethyl-4-(trifluoromethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,6-diol is sourced from PubChem (CID 101377345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).