(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane

C44H46ClFO6 — CID 144747191

About (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 144747191) has the molecular formula C44H46ClFO6 and a molecular weight of 725.30 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
• PubChem CID: 144747191
• Molecular Formula: C44H46ClFO6
• Molecular Weight: 725.30 g/mol
• Exact Mass: 724.30
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
• SMILES: CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F
• InChI: InChI=1S/C44H46ClFO6/c1-4-39-41(49-28-31-15-9-6-10-16-31)42(50-29-32-17-11-7-12-18-32)43(51-30-33-19-13-8-14-20-33)44(47-3,52-39)36-22-23-37(45)35(27-36)25-34-21-24-40(48-5-2)38(46)26-34/h6-24,26-27,39,41-43H,4-5,25,28-30H2,1-3H3/t39-,41-,42+,43-,44+/m1/s1
• InChIKey: LRQNUVYKDAOUKL-ZCCIZBBCSA-N
• XLogP: 9.83
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.30
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 144747191) is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane is CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The InChIKey is LRQNUVYKDAOUKL-ZCCIZBBCSA-N. The full InChI is InChI=1S/C44H46ClFO6/c1-4-39-41(49-28-31-15-9-6-10-16-31)42(50-29-32-17-11-7-12-18-32)43(51-30-33-19-13-8-14-20-33)44(47-3,52-39)36-22-23-37(45)35(27-36)25-34-21-24-40(48-5-2)38(46)26-34/h6-24,26-27,39,41-43H,4-5,25,28-30H2,1-3H3/t39-,41-,42+,43-,44+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 725.30 g/mol, XLogP of 9.83, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 144747191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).