2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate

C20H30F4O9 — CID 165076737

IUPAC2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
SMILESCCOC(=O)C(F)(F)C1CC2(CCO1)OCCO2.OCC(F)(F)C1CC2(CCO1)OCCO2
InChIInChI=1S/C11H16F2O5.C9H14F2O4/c1-2-15-9(14)11(12,13)8-7-10(3-4-16-8)17-5-6-18-10;10-9(11,6-12)7-5-8(1-2-13-7)14-3-4-15-8/h8H,2-7H2,1H3;7,12H,1-6H2
InChIKeyUKVQRVUMMUYMJY-UHFFFAOYSA-N
MW490.44 g/mol
LogP1.64
Rot. Bonds5

About 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate

2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate (PubChem CID 165076737) has the molecular formula C20H30F4O9 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate.

Molecular Properties

Compound Name2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
PubChem CID165076737
Molecular FormulaC20H30F4O9
Molecular Weight490.44 g/mol
Exact Mass490.18
IUPAC Name2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
SMILESCCOC(=O)C(F)(F)C1CC2(CCO1)OCCO2.OCC(F)(F)C1CC2(CCO1)OCCO2
InChIInChI=1S/C11H16F2O5.C9H14F2O4/c1-2-15-9(14)11(12,13)8-7-10(3-4-16-8)17-5-6-18-10;10-9(11,6-12)7-5-8(1-2-13-7)14-3-4-15-8/h8H,2-7H2,1H3;7,12H,1-6H2
InChIKeyUKVQRVUMMUYMJY-UHFFFAOYSA-N
XLogP1.64
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The IUPAC name of 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate (CID 165076737) is 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate.
What is the SMILES notation for 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The canonical SMILES for 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate is CCOC(=O)C(F)(F)C1CC2(CCO1)OCCO2.OCC(F)(F)C1CC2(CCO1)OCCO2.
What is the InChIKey of 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The InChIKey is UKVQRVUMMUYMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5.C9H14F2O4/c1-2-15-9(14)11(12,13)8-7-10(3-4-16-8)17-5-6-18-10;10-9(11,6-12)7-5-8(1-2-13-7)14-3-4-15-8/h8H,2-7H2,1H3;7,12H,1-6H2.
What are the key properties of 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate has a molecular weight of 490.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate is sourced from PubChem (CID 165076737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).