(2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C51H53ClO8 — CID 68851982

About (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 68851982) has the molecular formula C51H53ClO8 and a molecular weight of 829.43 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 68851982
• Molecular Formula: C51H53ClO8
• Molecular Weight: 829.43 g/mol
• Exact Mass: 828.34
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: COCOCCc1ccc(Cc2cc(O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
• InChI: InChI=1S/C51H53ClO8/c1-53-37-54-29-28-38-22-24-39(25-23-38)30-44-31-45(26-27-46(44)52)59-51-50(58-35-43-20-12-5-13-21-43)49(57-34-42-18-10-4-11-19-42)48(56-33-41-16-8-3-9-17-41)47(60-51)36-55-32-40-14-6-2-7-15-40/h2-27,31,47-51H,28-30,32-37H2,1H3/t47-,48-,49+,50-,51+/m1/s1
• InChIKey: JFLJMZJJVBCLIW-PKVCVKGNSA-N
• XLogP: 10.17
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.43
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 68851982) is (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is COCOCCc1ccc(Cc2cc(O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.

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

The InChIKey is JFLJMZJJVBCLIW-PKVCVKGNSA-N. The full InChI is InChI=1S/C51H53ClO8/c1-53-37-54-29-28-38-22-24-39(25-23-38)30-44-31-45(26-27-46(44)52)59-51-50(58-35-43-20-12-5-13-21-43)49(57-34-42-18-10-4-11-19-42)48(56-33-41-16-8-3-9-17-41)47(60-51)36-55-32-40-14-6-2-7-15-40/h2-27,31,47-51H,28-30,32-37H2,1H3/t47-,48-,49+,50-,51+/m1/s1.

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

(2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 829.43 g/mol, XLogP of 10.17, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[2-(methoxymethoxy)ethyl]phenyl]methyl]phenoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 68851982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).