4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

C19H23NO7 — CID 158052492

About 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (PubChem CID 158052492) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

Molecular Properties

• Compound Name: 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
• PubChem CID: 158052492
• Molecular Formula: C19H23NO7
• Molecular Weight: 377.39 g/mol
• Exact Mass: 377.15
• IUPAC Name: 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
• SMILES: CC(=O)C1=C(C)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
• InChI: InChI=1S/C19H23NO7/c1-8-13(23)6-10-5-11(3-4-12(10)15(8)9(2)22)20-16-18(25)17(24)14(7-21)27-19(16)26/h3-5,14,16-21,24-26H,6-7H2,1-2H3/t14?,16?,17-,18-,19?/m1/s1
• InChIKey: FJQOIRXBIAFYIB-IIGXQCEESA-N
• XLogP: -0.61
• TPSA: 136.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.39
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

The IUPAC name of 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (CID 158052492) is 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

What is the SMILES notation for 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

The canonical SMILES for 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is CC(=O)C1=C(C)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21.

What is the InChIKey of 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

The InChIKey is FJQOIRXBIAFYIB-IIGXQCEESA-N. The full InChI is InChI=1S/C19H23NO7/c1-8-13(23)6-10-5-11(3-4-12(10)15(8)9(2)22)20-16-18(25)17(24)14(7-21)27-19(16)26/h3-5,14,16-21,24-26H,6-7H2,1-2H3/t14?,16?,17-,18-,19?/m1/s1.

What are the key properties of 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one has a molecular weight of 377.39 g/mol, XLogP of -0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is sourced from PubChem (CID 158052492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).