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

C22H23ClF2O6 — CID 141478725

IUPAC(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOC[C@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OC(F)F)cc4)c3)(C1)[C@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C22H23ClF2O6/c23-16-6-3-14(8-13(16)7-12-1-4-15(5-2-12)31-20(24)25)22-9-21(10-26,11-30-22)18(28)17(27)19(22)29/h1-6,8,17-20,26-29H,7,9-11H2/t17-,18+,19+,21-,22-/m0/s1
InChIKeyPMHVNXCAYCHXGY-YMYKFTITSA-N
MW456.87 g/mol
LogP2.22
Rot. Bonds6

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

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 141478725) has the molecular formula C22H23ClF2O6 and a molecular weight of 456.87 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID141478725
Molecular FormulaC22H23ClF2O6
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOC[C@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OC(F)F)cc4)c3)(C1)[C@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C22H23ClF2O6/c23-16-6-3-14(8-13(16)7-12-1-4-15(5-2-12)31-20(24)25)22-9-21(10-26,11-30-22)18(28)17(27)19(22)29/h1-6,8,17-20,26-29H,7,9-11H2/t17-,18+,19+,21-,22-/m0/s1
InChIKeyPMHVNXCAYCHXGY-YMYKFTITSA-N
XLogP2.22
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol (CID 141478725) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol is OC[C@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OC(F)F)cc4)c3)(C1)[C@H](O)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is PMHVNXCAYCHXGY-YMYKFTITSA-N. The full InChI is InChI=1S/C22H23ClF2O6/c23-16-6-3-14(8-13(16)7-12-1-4-15(5-2-12)31-20(24)25)22-9-21(10-26,11-30-22)18(28)17(27)19(22)29/h1-6,8,17-20,26-29H,7,9-11H2/t17-,18+,19+,21-,22-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 456.87 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 141478725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).