(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C26H34ClNO8 — CID 134256543

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 134256543) has the molecular formula C26H34ClNO8 and a molecular weight of 524.01 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• PubChem CID: 134256543
• Molecular Formula: C26H34ClNO8
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.20
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• SMILES: CCOc1ccc(C(c2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)N2CCOCC2)cc1
• InChI: InChI=1S/C26H34ClNO8/c1-3-35-18-7-4-16(5-8-18)22(28-10-12-34-13-11-28)19-14-17(6-9-20(19)27)26(33-2)25(32)24(31)23(30)21(15-29)36-26/h4-9,14,21-25,29-32H,3,10-13,15H2,1-2H3/t21-,22?,23-,24+,25-,26+/m1/s1
• InChIKey: VFFAXQOUJACWLM-WDZLRSDGSA-N
• XLogP: 1.43
• TPSA: 121.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 134256543) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CCOc1ccc(C(c2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)N2CCOCC2)cc1.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The InChIKey is VFFAXQOUJACWLM-WDZLRSDGSA-N. The full InChI is InChI=1S/C26H34ClNO8/c1-3-35-18-7-4-16(5-8-18)22(28-10-12-34-13-11-28)19-14-17(6-9-20(19)27)26(33-2)25(32)24(31)23(30)21(15-29)36-26/h4-9,14,21-25,29-32H,3,10-13,15H2,1-2H3/t21-,22?,23-,24+,25-,26+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 524.01 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 134256543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).