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

C10H15FO4 — CID 134195799

IUPAC(3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCCC1(O)C(F)C(=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H15FO4/c1-4-10(13)7(11)5(12)6-8(10)15-9(2,3)14-6/h6-8,13H,4H2,1-3H3/t6-,7?,8-,10?/m0/s1
InChIKeyLFYJJFHRACELQG-XWDWJLIRSA-N
MW218.22 g/mol
LogP0.57
Rot. Bonds1

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

(3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (PubChem CID 134195799) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
PubChem CID134195799
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name(3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCCC1(O)C(F)C(=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H15FO4/c1-4-10(13)7(11)5(12)6-8(10)15-9(2,3)14-6/h6-8,13H,4H2,1-3H3/t6-,7?,8-,10?/m0/s1
InChIKeyLFYJJFHRACELQG-XWDWJLIRSA-N
XLogP0.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The IUPAC name of (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (CID 134195799) is (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.
What is the SMILES notation for (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The canonical SMILES for (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is CCC1(O)C(F)C(=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The InChIKey is LFYJJFHRACELQG-XWDWJLIRSA-N. The full InChI is InChI=1S/C10H15FO4/c1-4-10(13)7(11)5(12)6-8(10)15-9(2,3)14-6/h6-8,13H,4H2,1-3H3/t6-,7?,8-,10?/m0/s1.
What are the key properties of (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
(3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one has a molecular weight of 218.22 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-ethyl-5-fluoro-4-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is sourced from PubChem (CID 134195799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).