3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

C25H22O9 — CID 90949471

IUPAC3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)C(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H22O9/c26-10-16-20(27)21(28)22(29)25(33-16)34-24(32)19(23(30)31)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9,16,19-22,25-29H,10H2,(H,30,31)/t16-,19?,20-,21+,22-,25?/m1/s1
InChIKeyHTFUYFNZOLKUJJ-JFKQJKEYSA-N
MW466.44 g/mol
LogP1.10
Rot. Bonds5

About 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 90949471) has the molecular formula C25H22O9 and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
PubChem CID90949471
Molecular FormulaC25H22O9
Molecular Weight466.44 g/mol
Exact Mass466.13
IUPAC Name3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)C(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H22O9/c26-10-16-20(27)21(28)22(29)25(33-16)34-24(32)19(23(30)31)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9,16,19-22,25-29H,10H2,(H,30,31)/t16-,19?,20-,21+,22-,25?/m1/s1
InChIKeyHTFUYFNZOLKUJJ-JFKQJKEYSA-N
XLogP1.10
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The IUPAC name of 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 90949471) is 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The canonical SMILES for 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is O=C(O)C(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The InChIKey is HTFUYFNZOLKUJJ-JFKQJKEYSA-N. The full InChI is InChI=1S/C25H22O9/c26-10-16-20(27)21(28)22(29)25(33-16)34-24(32)19(23(30)31)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9,16,19-22,25-29H,10H2,(H,30,31)/t16-,19?,20-,21+,22-,25?/m1/s1.
What are the key properties of 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 466.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyren-1-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 90949471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).