3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium

C15H27O3Tl — CID 143150607

IUPAC3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium
SMILESCCCC1CCC2OC(CCCO[Tl])CC2(CC)O1
InChIInChI=1S/C15H27O3.Tl/c1-3-6-12-8-9-14-15(4-2,18-12)11-13(17-14)7-5-10-16;/h12-14H,3-11H2,1-2H3;/q-1;+1
InChIKeySOJOKOPVOCTJJH-UHFFFAOYSA-N
MW459.76 g/mol
LogP3.15
Rot. Bonds7

About 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium

3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium (PubChem CID 143150607) has the molecular formula C15H27O3Tl and a molecular weight of 459.76 g/mol. Its IUPAC name is 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium.

Molecular Properties

Compound Name3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium
PubChem CID143150607
Molecular FormulaC15H27O3Tl
Molecular Weight459.76 g/mol
Exact Mass460.17
IUPAC Name3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium
SMILESCCCC1CCC2OC(CCCO[Tl])CC2(CC)O1
InChIInChI=1S/C15H27O3.Tl/c1-3-6-12-8-9-14-15(4-2,18-12)11-13(17-14)7-5-10-16;/h12-14H,3-11H2,1-2H3;/q-1;+1
InChIKeySOJOKOPVOCTJJH-UHFFFAOYSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium?
The IUPAC name of 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium (CID 143150607) is 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium.
What is the SMILES notation for 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium?
The canonical SMILES for 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium is CCCC1CCC2OC(CCCO[Tl])CC2(CC)O1.
What is the InChIKey of 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium?
The InChIKey is SOJOKOPVOCTJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O3.Tl/c1-3-6-12-8-9-14-15(4-2,18-12)11-13(17-14)7-5-10-16;/h12-14H,3-11H2,1-2H3;/q-1;+1.
What are the key properties of 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium?
3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium has a molecular weight of 459.76 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium is sourced from PubChem (CID 143150607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).