(2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C39H43N2O6+ — CID 53386610

About (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 53386610) has the molecular formula C39H43N2O6+ and a molecular weight of 635.78 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
• PubChem CID: 53386610
• Molecular Formula: C39H43N2O6+
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.31
• IUPAC Name: (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
• SMILES: C[n+]1ccn(Cc2ccc(CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3O)cc2)c1
• InChI: InChI=1S/C39H43N2O6/c1-40-21-22-41(29-40)23-30-17-19-34(20-18-30)27-46-39-36(42)38(45-26-33-15-9-4-10-16-33)37(44-25-32-13-7-3-8-14-32)35(47-39)28-43-24-31-11-5-2-6-12-31/h2-22,29,35-39,42H,23-28H2,1H3/q+1/t35-,36+,37-,38-,39+/m1/s1
• InChIKey: GUCATRIQTKBKDQ-KYFHLAJPSA-N
• XLogP: 5.35
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

The IUPAC name of (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 53386610) is (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

The canonical SMILES for (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is C[n+]1ccn(Cc2ccc(CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3O)cc2)c1.

What is the InChIKey of (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

The InChIKey is GUCATRIQTKBKDQ-KYFHLAJPSA-N. The full InChI is InChI=1S/C39H43N2O6/c1-40-21-22-41(29-40)23-30-17-19-34(20-18-30)27-46-39-36(42)38(45-26-33-15-9-4-10-16-33)37(44-25-32-13-7-3-8-14-32)35(47-39)28-43-24-31-11-5-2-6-12-31/h2-22,29,35-39,42H,23-28H2,1H3/q+1/t35-,36+,37-,38-,39+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

(2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 635.78 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 53386610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).