(2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol

C27H34F2O4S — CID 123652323

IUPAC(2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol
SMILESCCOC1CC(C2=CCC=CC=C2)OC2(CCC(C(O)c3ccc(S(=O)C(F)F)cc3)CC2)C1
InChIInChI=1S/C27H34F2O4S/c1-2-32-22-17-24(19-7-5-3-4-6-8-19)33-27(18-22)15-13-21(14-16-27)25(30)20-9-11-23(12-10-20)34(31)26(28)29/h3-5,7-12,21-22,24-26,30H,2,6,13-18H2,1H3
InChIKeyIFDFUBCWAWQXEY-UHFFFAOYSA-N
MW492.63 g/mol
LogP6.01
Rot. Bonds7

About (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol

(2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol (PubChem CID 123652323) has the molecular formula C27H34F2O4S and a molecular weight of 492.63 g/mol. Its IUPAC name is (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol.

Molecular Properties

Compound Name(2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol
PubChem CID123652323
Molecular FormulaC27H34F2O4S
Molecular Weight492.63 g/mol
Exact Mass492.21
IUPAC Name(2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol
SMILESCCOC1CC(C2=CCC=CC=C2)OC2(CCC(C(O)c3ccc(S(=O)C(F)F)cc3)CC2)C1
InChIInChI=1S/C27H34F2O4S/c1-2-32-22-17-24(19-7-5-3-4-6-8-19)33-27(18-22)15-13-21(14-16-27)25(30)20-9-11-23(12-10-20)34(31)26(28)29/h3-5,7-12,21-22,24-26,30H,2,6,13-18H2,1H3
InChIKeyIFDFUBCWAWQXEY-UHFFFAOYSA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-[5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-3-yl]methanol
CID 140988958
2-(Oxan-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 65148014
Oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 107135549
(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol
CID 11466373
(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol
CID 101201530
(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol
CID 101201533
(4-Methylsulfonylphenyl)-(oxan-3-yl)methanol
CID 107139416
1-(4-Methylsulfonylphenyl)-2-(oxan-4-yl)ethanol
CID 115789637

Frequently Asked Questions

What is the IUPAC name of (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol?
The IUPAC name of (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol (CID 123652323) is (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol.
What is the SMILES notation for (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol?
The canonical SMILES for (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol is CCOC1CC(C2=CCC=CC=C2)OC2(CCC(C(O)c3ccc(S(=O)C(F)F)cc3)CC2)C1.
What is the InChIKey of (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol?
The InChIKey is IFDFUBCWAWQXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O4S/c1-2-32-22-17-24(19-7-5-3-4-6-8-19)33-27(18-22)15-13-21(14-16-27)25(30)20-9-11-23(12-10-20)34(31)26(28)29/h3-5,7-12,21-22,24-26,30H,2,6,13-18H2,1H3.
What are the key properties of (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol?
(2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol has a molecular weight of 492.63 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol is sourced from PubChem (CID 123652323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).