[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

C46H47ClO9 — CID 144798098

About [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 144798098) has the molecular formula C46H47ClO9 and a molecular weight of 779.33 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• PubChem CID: 144798098
• Molecular Formula: C46H47ClO9
• Molecular Weight: 779.33 g/mol
• Exact Mass: 778.29
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• SMILES: CCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(COC(C)=O)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
• InChI: InChI=1S/C46H47ClO9/c1-4-51-40-23-20-34(21-24-40)26-38-27-39(22-25-41(38)47)46(50-3)44(54-30-37-18-12-7-13-19-37)42(52-28-35-14-8-5-9-15-35)43(53-29-36-16-10-6-11-17-36)45(31-48,56-46)32-55-33(2)49/h5-25,27,31,42-44H,4,26,28-30,32H2,1-3H3/t42-,43-,44+,45+,46-/m0/s1
• InChIKey: NVMDBXYRNVKNJS-RDYGHCHPSA-N
• XLogP: 8.42
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.33
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 144798098) is [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is CCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(COC(C)=O)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The InChIKey is NVMDBXYRNVKNJS-RDYGHCHPSA-N. The full InChI is InChI=1S/C46H47ClO9/c1-4-51-40-23-20-34(21-24-40)26-38-27-39(22-25-41(38)47)46(50-3)44(54-30-37-18-12-7-13-19-37)42(52-28-35-14-8-5-9-15-35)43(53-29-36-16-10-6-11-17-36)45(31-48,56-46)32-55-33(2)49/h5-25,27,31,42-44H,4,26,28-30,32H2,1-3H3/t42-,43-,44+,45+,46-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 779.33 g/mol, XLogP of 8.42, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 144798098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).