[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate

C25H25NO13 — CID 53374992

About [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate

[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate (PubChem CID 53374992) has the molecular formula C25H25NO13 and a molecular weight of 547.47 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate.

Molecular Properties

• Compound Name: [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate
• PubChem CID: 53374992
• Molecular Formula: C25H25NO13
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.13
• IUPAC Name: [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate
• SMILES: CC(C)(O[N+](=O)[O-])C(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H25NO13/c1-25(2,39-26(34)35)24(33)38-15-8-7-13-18(29)14(11-3-5-12(28)6-4-11)10-36-22(13)17(15)23-21(32)20(31)19(30)16(9-27)37-23/h3-8,10,16,19-21,23,27-28,30-32H,9H2,1-2H3/t16-,19-,20+,21-,23+/m1/s1
• InChIKey: MZUYNTDZDVQANA-CKSGFJDPSA-N
• XLogP: 0.57
• TPSA: 219.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate?

The IUPAC name of [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate (CID 53374992) is [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate.

What is the SMILES notation for [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate?

The canonical SMILES for [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate is CC(C)(O[N+](=O)[O-])C(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate?

The InChIKey is MZUYNTDZDVQANA-CKSGFJDPSA-N. The full InChI is InChI=1S/C25H25NO13/c1-25(2,39-26(34)35)24(33)38-15-8-7-13-18(29)14(11-3-5-12(28)6-4-11)10-36-22(13)17(15)23-21(32)20(31)19(30)16(9-27)37-23/h3-8,10,16,19-21,23,27-28,30-32H,9H2,1-2H3/t16-,19-,20+,21-,23+/m1/s1.

What are the key properties of [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate?

[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate has a molecular weight of 547.47 g/mol, XLogP of 0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 2-methyl-2-nitrooxypropanoate is sourced from PubChem (CID 53374992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).