(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

C10H15FO3 — CID 134195797

IUPAC(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC[C@]1(O)C(F)=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H15FO3/c1-4-10(12)7(11)5-6-8(10)14-9(2,3)13-6/h5-6,8,12H,4H2,1-3H3/t6-,8-,10-/m0/s1
InChIKeyKPFYXEMPBQOTHU-HKPALBBZSA-N
MW202.22 g/mol
LogP1.51
Rot. Bonds1

About (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 134195797) has the molecular formula C10H15FO3 and a molecular weight of 202.22 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID134195797
Molecular FormulaC10H15FO3
Molecular Weight202.22 g/mol
Exact Mass202.10
IUPAC Name(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC[C@]1(O)C(F)=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H15FO3/c1-4-10(12)7(11)5-6-8(10)14-9(2,3)13-6/h5-6,8,12H,4H2,1-3H3/t6-,8-,10-/m0/s1
InChIKeyKPFYXEMPBQOTHU-HKPALBBZSA-N
XLogP1.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (CID 134195797) is (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is CC[C@]1(O)C(F)=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is KPFYXEMPBQOTHU-HKPALBBZSA-N. The full InChI is InChI=1S/C10H15FO3/c1-4-10(12)7(11)5-6-8(10)14-9(2,3)13-6/h5-6,8,12H,4H2,1-3H3/t6-,8-,10-/m0/s1.
What are the key properties of (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 202.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 134195797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).