(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C22H22ClF3O7 — CID 140608278

IUPAC(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc(OCC(F)(F)F)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C22H22ClF3O7/c23-16-6-3-14(22-19(30)17(28)18(29)20(9-27,33-22)10-32-22)8-13(16)7-12-1-4-15(5-2-12)31-11-21(24,25)26/h1-6,8,17-19,27-30H,7,9-11H2/t17-,18-,19+,20?,22?/m0/s1
InChIKeyCFAHXDCMZVZTKY-GDOTUDRGSA-N
MW490.86 g/mol
LogP1.90
Rot. Bonds6

About (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 140608278) has the molecular formula C22H22ClF3O7 and a molecular weight of 490.86 g/mol. Its IUPAC name is (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID140608278
Molecular FormulaC22H22ClF3O7
Molecular Weight490.86 g/mol
Exact Mass490.10
IUPAC Name(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc(OCC(F)(F)F)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C22H22ClF3O7/c23-16-6-3-14(22-19(30)17(28)18(29)20(9-27,33-22)10-32-22)8-13(16)7-12-1-4-15(5-2-12)31-11-21(24,25)26/h1-6,8,17-19,27-30H,7,9-11H2/t17-,18-,19+,20?,22?/m0/s1
InChIKeyCFAHXDCMZVZTKY-GDOTUDRGSA-N
XLogP1.90
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Related Compounds

5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 75164909
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451599
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
(1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 71534985
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451474
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 158700762
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337116
5-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 122439140
2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
CID 46181808
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 140608272
(1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 59226851
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337105

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 140608278) is (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is OCC12COC(c3ccc(Cl)c(Cc4ccc(OCC(F)(F)F)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is CFAHXDCMZVZTKY-GDOTUDRGSA-N. The full InChI is InChI=1S/C22H22ClF3O7/c23-16-6-3-14(22-19(30)17(28)18(29)20(9-27,33-22)10-32-22)8-13(16)7-12-1-4-15(5-2-12)31-11-21(24,25)26/h1-6,8,17-19,27-30H,7,9-11H2/t17-,18-,19+,20?,22?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 490.86 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 140608278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).