(2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate

C49H52O6 — CID 159854935

About (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate

(2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate (PubChem CID 159854935) has the molecular formula C49H52O6 and a molecular weight of 736.95 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate
• PubChem CID: 159854935
• Molecular Formula: C49H52O6
• Molecular Weight: 736.95 g/mol
• Exact Mass: 736.38
• IUPAC Name: (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate
• SMILES: COc1ccc(Cc2cc([C@@H]3O[C@H](CCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2C)cc1.O
• InChI: InChI=1S/C49H50O5.H2O/c1-36-23-27-42(32-43(36)31-38-24-28-44(50-2)29-25-38)46-48(52-34-40-19-11-5-12-20-40)49(53-35-41-21-13-6-14-22-41)47(51-33-39-17-9-4-10-18-39)45(54-46)30-26-37-15-7-3-8-16-37;/h3-25,27-29,32,45-49H,26,30-31,33-35H2,1-2H3;1H2/t45-,46+,47-,48?,49+;/m1./s1
• InChIKey: PQZJRDHKTOFLHE-YAUXQSFBSA-N
• XLogP: 9.60
• TPSA: 77.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.95
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate?

The IUPAC name of (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate (CID 159854935) is (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate.

What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate?

The canonical SMILES for (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate is COc1ccc(Cc2cc([C@@H]3O[C@H](CCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2C)cc1.O.

What is the InChIKey of (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate?

The InChIKey is PQZJRDHKTOFLHE-YAUXQSFBSA-N. The full InChI is InChI=1S/C49H50O5.H2O/c1-36-23-27-42(32-43(36)31-38-24-28-44(50-2)29-25-38)46-48(52-34-40-19-11-5-12-20-40)49(53-35-41-21-13-6-14-22-41)47(51-33-39-17-9-4-10-18-39)45(54-46)30-26-37-15-7-3-8-16-37;/h3-25,27-29,32,45-49H,26,30-31,33-35H2,1-2H3;1H2/t45-,46+,47-,48?,49+;/m1./s1.

What are the key properties of (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate?

(2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate has a molecular weight of 736.95 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate is sourced from PubChem (CID 159854935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).