(3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol

C9H11F3O3 — CID 101377348

IUPAC(3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(C(F)(F)F)=C[C@@H]2O
InChIInChI=1S/C9H11F3O3/c1-8(2)14-6-4(9(10,11)12)3-5(13)7(6)15-8/h3,5-7,13H,1-2H3/t5-,6+,7-/m0/s1
InChIKeyGPKKGINUCDQSET-XVMARJQXSA-N
MW224.18 g/mol
LogP1.37
Rot. Bonds

About (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol

(3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol (PubChem CID 101377348) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
PubChem CID101377348
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name(3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(C(F)(F)F)=C[C@@H]2O
InChIInChI=1S/C9H11F3O3/c1-8(2)14-6-4(9(10,11)12)3-5(13)7(6)15-8/h3,5-7,13H,1-2H3/t5-,6+,7-/m0/s1
InChIKeyGPKKGINUCDQSET-XVMARJQXSA-N
XLogP1.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10953760
5-Fluoro-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydro-4h-cyclopenta[d][1,3]dioxol-4-ol
CID 171396593
5-fluorospiro[4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 21611268
(3aS,4R,6aR)-5-Fluoro-2,2-dimethyl-3a,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-4-ol
CID 58329271
(3aR,6R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 59753783
(4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 117871285
(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 118012903
(2R)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 118012904
(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
CID 121430272
(2R)-3,3-difluoro-2-[(5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 129150139
(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 134195797
3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 156259523

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol (CID 101377348) is (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol is CC1(C)O[C@@H]2[C@H](O1)C(C(F)(F)F)=C[C@@H]2O.
What is the InChIKey of (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The InChIKey is GPKKGINUCDQSET-XVMARJQXSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-8(2)14-6-4(9(10,11)12)3-5(13)7(6)15-8/h3,5-7,13H,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
(3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol has a molecular weight of 224.18 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 101377348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).