[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate

C41H42O13 — CID 139994829

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 139994829) has the molecular formula C41H42O13 and a molecular weight of 742.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 139994829
• Molecular Formula: C41H42O13
• Molecular Weight: 742.77 g/mol
• Exact Mass: 742.26
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OCc3ccccc3)cc(C)c2Cc2ccc(O)cc2Oc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H42O13/c1-24-18-33(48-22-29-12-8-6-9-13-29)21-36(34(24)19-30-16-17-31(46)20-35(30)52-32-14-10-7-11-15-32)53-41-40(51-28(5)45)39(50-27(4)44)38(49-26(3)43)37(54-41)23-47-25(2)42/h6-18,20-21,37-41,46H,19,22-23H2,1-5H3/t37-,38-,39+,40-,41-/m1/s1
• InChIKey: ZXFJUCDCSFPTCA-PGSFLWIGSA-N
• XLogP: 6.12
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.77
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate (CID 139994829) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OCc3ccccc3)cc(C)c2Cc2ccc(O)cc2Oc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is ZXFJUCDCSFPTCA-PGSFLWIGSA-N. The full InChI is InChI=1S/C41H42O13/c1-24-18-33(48-22-29-12-8-6-9-13-29)21-36(34(24)19-30-16-17-31(46)20-35(30)52-32-14-10-7-11-15-32)53-41-40(51-28(5)45)39(50-27(4)44)38(49-26(3)43)37(54-41)23-47-25(2)42/h6-18,20-21,37-41,46H,19,22-23H2,1-5H3/t37-,38-,39+,40-,41-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 742.77 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139994829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).