[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate

C40H48O12 — CID 166866367

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate (PubChem CID 166866367) has the molecular formula C40H48O12 and a molecular weight of 720.81 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate
• PubChem CID: 166866367
• Molecular Formula: C40H48O12
• Molecular Weight: 720.81 g/mol
• Exact Mass: 720.31
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)O[C@H](COC(=O)CCC(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C40H48O12/c1-26(2)16-17-36(44)48-25-35-37(49-27(3)41)38(50-28(4)42)39(51-29(5)43)40(52-35)45-19-18-32-20-33(46-23-30-12-8-6-9-13-30)22-34(21-32)47-24-31-14-10-7-11-15-31/h6-15,20-22,26,35,37-40H,16-19,23-25H2,1-5H3/t35-,37-,38+,39-,40-/m1/s1
• InChIKey: ZKVBUIMKXIOMHE-HRSAFRLBSA-N
• XLogP: 5.90
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.81
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate (CID 166866367) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)O[C@H](COC(=O)CCC(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate?

The InChIKey is ZKVBUIMKXIOMHE-HRSAFRLBSA-N. The full InChI is InChI=1S/C40H48O12/c1-26(2)16-17-36(44)48-25-35-37(49-27(3)41)38(50-28(4)42)39(51-29(5)43)40(52-35)45-19-18-32-20-33(46-23-30-12-8-6-9-13-30)22-34(21-32)47-24-31-14-10-7-11-15-31/h6-15,20-22,26,35,37-40H,16-19,23-25H2,1-5H3/t35-,37-,38+,39-,40-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate has a molecular weight of 720.81 g/mol, XLogP of 5.90, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl 4-methylpentanoate is sourced from PubChem (CID 166866367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).