(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine

C37H41NO6 — CID 100969791

About (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine

(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine (PubChem CID 100969791) has the molecular formula C37H41NO6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
• PubChem CID: 100969791
• Molecular Formula: C37H41NO6
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.29
• IUPAC Name: (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
• SMILES: C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@H]1Nc1ccccc1
• InChI: InChI=1S/C37H41NO6/c1-3-23-41-37-34(38-31-17-11-6-12-18-31)36(43-25-29-15-9-5-10-16-29)35(42-26-30-19-21-32(39-2)22-20-30)33(44-37)27-40-24-28-13-7-4-8-14-28/h3-22,33-38H,1,23-27H2,2H3/t33-,34-,35-,36-,37-/m1/s1
• InChIKey: CIKYOWZVZFGYDW-LQHPVFTQSA-N
• XLogP: 6.79
• TPSA: 67.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine?

The IUPAC name of (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine (CID 100969791) is (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine.

What is the SMILES notation for (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine?

The canonical SMILES for (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine is C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@H]1Nc1ccccc1.

What is the InChIKey of (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine?

The InChIKey is CIKYOWZVZFGYDW-LQHPVFTQSA-N. The full InChI is InChI=1S/C37H41NO6/c1-3-23-41-37-34(38-31-17-11-6-12-18-31)36(43-25-29-15-9-5-10-16-29)35(42-26-30-19-21-32(39-2)22-20-30)33(44-37)27-40-24-28-13-7-4-8-14-28/h3-22,33-38H,1,23-27H2,2H3/t33-,34-,35-,36-,37-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine?

(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine has a molecular weight of 595.74 g/mol, XLogP of 6.79, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine is sourced from PubChem (CID 100969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).