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

C19H23NO7 — CID 158052492

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESCC(=O)C1=C(C)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
InChIInChI=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
InChIKeyFJQOIRXBIAFYIB-IIGXQCEESA-N
MW377.39 g/mol
LogP-0.61
Rot. Bonds4

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 Name4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
PubChem CID158052492
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESCC(=O)C1=C(C)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
InChIInChI=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
InChIKeyFJQOIRXBIAFYIB-IIGXQCEESA-N
XLogP-0.61
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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).

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Sources

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