(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one

C9H11F3O4 — CID 101377346

IUPAC(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2C(=O)C[C@](O)(C(F)(F)F)[C@H]2O1
InChIInChI=1S/C9H11F3O4/c1-7(2)15-5-4(13)3-8(14,6(5)16-7)9(10,11)12/h5-6,14H,3H2,1-2H3/t5-,6-,8+/m0/s1
InChIKeyZKJSWFHXRDKBAP-VMHSAVOQSA-N
MW240.18 g/mol
LogP0.77
Rot. Bonds

About (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one

(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (PubChem CID 101377346) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
PubChem CID101377346
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2C(=O)C[C@](O)(C(F)(F)F)[C@H]2O1
InChIInChI=1S/C9H11F3O4/c1-7(2)15-5-4(13)3-8(14,6(5)16-7)9(10,11)12/h5-6,14H,3H2,1-2H3/t5-,6-,8+/m0/s1
InChIKeyZKJSWFHXRDKBAP-VMHSAVOQSA-N
XLogP0.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6R)-5-fluoro-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 146169075
(3aR,6R,6aR)-6-(tert-Butoxymethyl)-2,2-dimethyldihydro-3aH-cyclopenta[d][1,3]dioxol-4(5H)-one
CID 15409249
(3aS)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 124196158
(3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 134195799
(3aS,6aS)-3a-hydroxy-2-methoxy-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-6-one
CID 89804009
(3aR,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-cyclopenta[d][1,3]dioxol-4-one
CID 135024134
(3aR,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyldihydro-3aH-cyclopenta[d][1,3]dioxol-4(5H)-one
CID 11084565
(6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 58492837
(3aS,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 68602957
6-(Tert-butoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 76803060
(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 89495518
(6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 130207520

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The IUPAC name of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (CID 101377346) is (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.
What is the SMILES notation for (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The canonical SMILES for (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is CC1(C)O[C@H]2C(=O)C[C@](O)(C(F)(F)F)[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The InChIKey is ZKJSWFHXRDKBAP-VMHSAVOQSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-7(2)15-5-4(13)3-8(14,6(5)16-7)9(10,11)12/h5-6,14H,3H2,1-2H3/t5-,6-,8+/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one has a molecular weight of 240.18 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is sourced from PubChem (CID 101377346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).