(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C10H13FO3 — CID 134195798

IUPAC(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCCC1=C(F)C(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H13FO3/c1-4-5-6(11)7(12)9-8(5)13-10(2,3)14-9/h8-9H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyUDKXJWVYDIRMFM-BDAKNGLRSA-N
MW200.21 g/mol
LogP1.72
Rot. Bonds1

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

(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 134195798) has the molecular formula C10H13FO3 and a molecular weight of 200.21 g/mol. Its IUPAC name is (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID134195798
Molecular FormulaC10H13FO3
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCCC1=C(F)C(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H13FO3/c1-4-5-6(11)7(12)9-8(5)13-10(2,3)14-9/h8-9H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyUDKXJWVYDIRMFM-BDAKNGLRSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Launch Full Analysis

Related Compounds

(6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 124196164
(3aR,6aR)-2,2-dimethyl-6-(trifluoromethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 101377347
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943
(3aR,6aR)-2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11252227
(3aS,6aS)-2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11480669
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanone
CID 11819684
(3aR,6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700994
6-Ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700995
(3aR,6aR)-6-ethylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 15748486
(3aR,6aR)-6-ethyl-5-iodo-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 59753769
(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 59753787
(6aR)-6-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 124196166

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 134195798) is (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CCC1=C(F)C(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is UDKXJWVYDIRMFM-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H13FO3/c1-4-5-6(11)7(12)9-8(5)13-10(2,3)14-9/h8-9H,4H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 200.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 134195798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).