8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene

C32H38F4O7 — CID 157103809

IUPAC8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCCOc1ccc(C2=CCC3(CC2)OCCO3)c(F)c1F.CCOc1ccc(C2CCC3(CC2O)OCCO3)c(F)c1F
InChIInChI=1S/C16H20F2O4.C16H18F2O3/c1-2-20-13-4-3-11(14(17)15(13)18)10-5-6-16(9-12(10)19)21-7-8-22-16;1-2-19-13-4-3-12(14(17)15(13)18)11-5-7-16(8-6-11)20-9-10-21-16/h3-4,10,12,19H,2,5-9H2,1H3;3-5H,2,6-10H2,1H3
InChIKeyAGBKQOJIHONQKN-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.41
Rot. Bonds6

About 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene

8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 157103809) has the molecular formula C32H38F4O7 and a molecular weight of 610.64 g/mol. Its IUPAC name is 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID157103809
Molecular FormulaC32H38F4O7
Molecular Weight610.64 g/mol
Exact Mass610.26
IUPAC Name8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCCOc1ccc(C2=CCC3(CC2)OCCO3)c(F)c1F.CCOc1ccc(C2CCC3(CC2O)OCCO3)c(F)c1F
InChIInChI=1S/C16H20F2O4.C16H18F2O3/c1-2-20-13-4-3-11(14(17)15(13)18)10-5-6-16(9-12(10)19)21-7-8-22-16;1-2-19-13-4-3-12(14(17)15(13)18)11-5-7-16(8-6-11)20-9-10-21-16/h3-4,10,12,19H,2,5-9H2,1H3;3-5H,2,6-10H2,1H3
InChIKeyAGBKQOJIHONQKN-UHFFFAOYSA-N
XLogP6.41
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene (CID 157103809) is 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene is CCOc1ccc(C2=CCC3(CC2)OCCO3)c(F)c1F.CCOc1ccc(C2CCC3(CC2O)OCCO3)c(F)c1F.
What is the InChIKey of 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is AGBKQOJIHONQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O4.C16H18F2O3/c1-2-20-13-4-3-11(14(17)15(13)18)10-5-6-16(9-12(10)19)21-7-8-22-16;1-2-19-13-4-3-12(14(17)15(13)18)11-5-7-16(8-6-11)20-9-10-21-16/h3-4,10,12,19H,2,5-9H2,1H3;3-5H,2,6-10H2,1H3.
What are the key properties of 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 610.64 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 157103809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).