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

C22H23NO6 — CID 157284183

IUPAC3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESO=C1Cc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc2C=C1c1ccccc1
InChIInChI=1S/C22H23NO6/c24-11-18-20(26)21(27)19(22(28)29-18)23-15-7-6-13-9-16(12-4-2-1-3-5-12)17(25)10-14(13)8-15/h1-9,18-24,26-28H,10-11H2/t18?,19?,20-,21-,22-/m0/s1
InChIKeyBAAKQZXMHJAVBE-PFHORGDFSA-N
MW397.43 g/mol
LogP0.56
Rot. Bonds4

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

3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (PubChem CID 157284183) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

Molecular Properties

Compound Name3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
PubChem CID157284183
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESO=C1Cc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc2C=C1c1ccccc1
InChIInChI=1S/C22H23NO6/c24-11-18-20(26)21(27)19(22(28)29-18)23-15-7-6-13-9-16(12-4-2-1-3-5-12)17(25)10-14(13)8-15/h1-9,18-24,26-28H,10-11H2/t18?,19?,20-,21-,22-/m0/s1
InChIKeyBAAKQZXMHJAVBE-PFHORGDFSA-N
XLogP0.56
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
CID 158052492
4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
CID 147572760
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
3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
CID 147104025
3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
CID 159170300
7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
CID 126591227
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348
4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782853
3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087941

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The IUPAC name of 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (CID 157284183) is 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.
What is the SMILES notation for 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The canonical SMILES for 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is O=C1Cc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc2C=C1c1ccccc1.
What is the InChIKey of 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The InChIKey is BAAKQZXMHJAVBE-PFHORGDFSA-N. The full InChI is InChI=1S/C22H23NO6/c24-11-18-20(26)21(27)19(22(28)29-18)23-15-7-6-13-9-16(12-4-2-1-3-5-12)17(25)10-14(13)8-15/h1-9,18-24,26-28H,10-11H2/t18?,19?,20-,21-,22-/m0/s1.
What are the key properties of 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one has a molecular weight of 397.43 g/mol, XLogP of 0.56, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is sourced from PubChem (CID 157284183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).