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

C21H23NO7 — CID 158726290

IUPAC3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESCC1=C(c2ccco2)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
InChIInChI=1S/C21H23NO7/c1-10-13-5-4-12(22-18-20(26)19(25)16(9-23)29-21(18)27)7-11(13)8-14(24)17(10)15-3-2-6-28-15/h2-7,16,18-23,25-27H,8-9H2,1H3/t16?,18?,19-,20-,21?/m1/s1
InChIKeyIKNRXPJAHBYSEM-OFYPCMKTSA-N
MW401.42 g/mol
LogP0.55
Rot. Bonds4

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

3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (PubChem CID 158726290) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

Molecular Properties

Compound Name3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
PubChem CID158726290
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESCC1=C(c2ccco2)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
InChIInChI=1S/C21H23NO7/c1-10-13-5-4-12(22-18-20(26)19(25)16(9-23)29-21(18)27)7-11(13)8-14(24)17(10)15-3-2-6-28-15/h2-7,16,18-23,25-27H,8-9H2,1H3/t16?,18?,19-,20-,21?/m1/s1
InChIKeyIKNRXPJAHBYSEM-OFYPCMKTSA-N
XLogP0.55
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The IUPAC name of 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (CID 158726290) is 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.
What is the SMILES notation for 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The canonical SMILES for 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is CC1=C(c2ccco2)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21.
What is the InChIKey of 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The InChIKey is IKNRXPJAHBYSEM-OFYPCMKTSA-N. The full InChI is InChI=1S/C21H23NO7/c1-10-13-5-4-12(22-18-20(26)19(25)16(9-23)29-21(18)27)7-11(13)8-14(24)17(10)15-3-2-6-28-15/h2-7,16,18-23,25-27H,8-9H2,1H3/t16?,18?,19-,20-,21?/m1/s1.
What are the key properties of 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one has a molecular weight of 401.42 g/mol, XLogP of 0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is sourced from PubChem (CID 158726290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).