N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide

C23H23F3N2O7 — CID 10391104

About N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 10391104) has the molecular formula C23H23F3N2O7 and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 10391104
• Molecular Formula: C23H23F3N2O7
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2OCCc3ccccc32)C[C@H](NC(=O)C(F)(F)F)[C@@H]1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H23F3N2O7/c1-13-20(34-16-8-6-15(7-9-16)28(30)31)18(27-22(29)23(24,25)26)12-19(33-13)35-21-17-5-3-2-4-14(17)10-11-32-21/h2-9,13,18-21H,10-12H2,1H3,(H,27,29)/t13-,18-,19-,20+,21-/m0/s1
• InChIKey: NGYHURKMKNOULG-QNZPNERBSA-N
• XLogP: 3.81
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide (CID 10391104) is N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide is C[C@@H]1O[C@@H](O[C@@H]2OCCc3ccccc32)C[C@H](NC(=O)C(F)(F)F)[C@@H]1Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide?

The InChIKey is NGYHURKMKNOULG-QNZPNERBSA-N. The full InChI is InChI=1S/C23H23F3N2O7/c1-13-20(34-16-8-6-15(7-9-16)28(30)31)18(27-22(29)23(24,25)26)12-19(33-13)35-21-17-5-3-2-4-14(17)10-11-32-21/h2-9,13,18-21H,10-12H2,1H3,(H,27,29)/t13-,18-,19-,20+,21-/m0/s1.

What are the key properties of N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide?

N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 496.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10391104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).