methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate

C26H28F3NO7 — CID 135019007

About methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate

methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate (PubChem CID 135019007) has the molecular formula C26H28F3NO7 and a molecular weight of 523.50 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate
• PubChem CID: 135019007
• Molecular Formula: C26H28F3NO7
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.18
• IUPAC Name: methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate
• SMILES: C=CCOc1ccc([C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)C(C)O2)c(O)c1C(=O)OC
• InChI: InChI=1S/C26H28F3NO7/c1-4-12-35-19-11-10-17(22(31)21(19)24(32)34-3)20-13-18(30-25(33)26(27,28)29)23(15(2)37-20)36-14-16-8-6-5-7-9-16/h4-11,15,18,20,23,31H,1,12-14H2,2-3H3,(H,30,33)/t15?,18-,20-,23-/m1/s1
• InChIKey: UVVQMGGFZUOBDI-GYLQDTJUSA-N
• XLogP: 4.23
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
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 methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate?

The IUPAC name of methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate (CID 135019007) is methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate.

What is the SMILES notation for methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate?

The canonical SMILES for methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate is C=CCOc1ccc([C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)C(C)O2)c(O)c1C(=O)OC.

What is the InChIKey of methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate?

The InChIKey is UVVQMGGFZUOBDI-GYLQDTJUSA-N. The full InChI is InChI=1S/C26H28F3NO7/c1-4-12-35-19-11-10-17(22(31)21(19)24(32)34-3)20-13-18(30-25(33)26(27,28)29)23(15(2)37-20)36-14-16-8-6-5-7-9-16/h4-11,15,18,20,23,31H,1,12-14H2,2-3H3,(H,30,33)/t15?,18-,20-,23-/m1/s1.

What are the key properties of methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate?

methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate has a molecular weight of 523.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate is sourced from PubChem (CID 135019007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).