(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

C16H27FO5 — CID 129273891

IUPAC(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESFCCOCCOCCOCC1O[C@H]2CC/C=C\CC[C@H]2O1
InChIInChI=1S/C16H27FO5/c17-7-8-18-9-10-19-11-12-20-13-16-21-14-5-3-1-2-4-6-15(14)22-16/h1-2,14-16H,3-13H2/b2-1-/t14-,15+,16?
InChIKeyHZJGDQBZRFOFBL-AJZGWBGBSA-N
MW318.39 g/mol
LogP2.25
Rot. Bonds10

About (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (PubChem CID 129273891) has the molecular formula C16H27FO5 and a molecular weight of 318.39 g/mol. Its IUPAC name is (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
PubChem CID129273891
Molecular FormulaC16H27FO5
Molecular Weight318.39 g/mol
Exact Mass318.18
IUPAC Name(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESFCCOCCOCCOCC1O[C@H]2CC/C=C\CC[C@H]2O1
InChIInChI=1S/C16H27FO5/c17-7-8-18-9-10-19-11-12-20-13-16-21-14-5-3-1-2-4-6-15(14)22-16/h1-2,14-16H,3-13H2/b2-1-/t14-,15+,16?
InChIKeyHZJGDQBZRFOFBL-AJZGWBGBSA-N
XLogP2.25
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole with MolForge

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Related Compounds

(13Z)-1,4,7,10-tetraoxadispiro[4.0.46.65]hexadec-13-ene
CID 5382385
rel-((2s,3aR,9aS,E)-3a,4,5,8,9,9a-Hexahydrocycloocta[d][1,3]dioxol-2-yl)methanol
CID 129273949
2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite
CID 145335622
(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
CID 154936744
[(3aR,6Z,9aS)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methanol
CID 101874853
(3aR,6Z,9aR)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
CID 11321330
(6Z,10Z)-2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
CID 20071253
(6Z,10Z)-2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
CID 20071256
(6Z,10Z)-2-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
CID 20071259
14-Tert-butyl-13,15-dioxabicyclo[10.3.0]pentadeca-4,8-diene
CID 54008400
14-Butyl-13,15-dioxabicyclo[10.3.0]pentadeca-4,8-diene
CID 54087283
14-Isopropyl-13,15-dioxabicyclo[10.3.0]pentadeca-4,8-diene
CID 54568910

Frequently Asked Questions

What is the IUPAC name of (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The IUPAC name of (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (CID 129273891) is (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.
What is the SMILES notation for (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The canonical SMILES for (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is FCCOCCOCCOCC1O[C@H]2CC/C=C\CC[C@H]2O1.
What is the InChIKey of (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The InChIKey is HZJGDQBZRFOFBL-AJZGWBGBSA-N. The full InChI is InChI=1S/C16H27FO5/c17-7-8-18-9-10-19-11-12-20-13-16-21-14-5-3-1-2-4-6-15(14)22-16/h1-2,14-16H,3-13H2/b2-1-/t14-,15+,16?.
What are the key properties of (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
(3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole has a molecular weight of 318.39 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,9aR)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is sourced from PubChem (CID 129273891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).