(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H22ClNO7 — CID 11955527

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4ncco4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClNO7/c23-16-6-3-13(21-20(28)19(27)18(26)17(11-25)31-21)10-14(16)9-12-1-4-15(5-2-12)30-22-24-7-8-29-22/h1-8,10,17-21,25-28H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyDCPPONZNZHWHDS-ADAARDCZSA-N
MW447.87 g/mol
LogP2.23
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11955527) has the molecular formula C22H22ClNO7 and a molecular weight of 447.87 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11955527
Molecular FormulaC22H22ClNO7
Molecular Weight447.87 g/mol
Exact Mass447.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4ncco4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClNO7/c23-16-6-3-13(21-20(28)19(27)18(26)17(11-25)31-21)10-14(16)9-12-1-4-15(5-2-12)30-22-24-7-8-29-22/h1-8,10,17-21,25-28H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyDCPPONZNZHWHDS-ADAARDCZSA-N
XLogP2.23
TPSA125.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11955527) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4ncco4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DCPPONZNZHWHDS-ADAARDCZSA-N. The full InChI is InChI=1S/C22H22ClNO7/c23-16-6-3-13(21-20(28)19(27)18(26)17(11-25)31-21)10-14(16)9-12-1-4-15(5-2-12)30-22-24-7-8-29-22/h1-8,10,17-21,25-28H,9,11H2/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 447.87 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11955527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).