3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one

C19H19N2O5+ — CID 6958819

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
SMILESCOc1ccc([C@H](Nc2cccc[nH+]2)c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C19H18N2O5/c1-25-13-7-5-12(6-8-13)17(21-16-4-2-3-9-20-16)19-18(24)15(23)10-14(11-22)26-19/h2-10,17,22,24H,11H2,1H3,(H,20,21)/p+1/t17-/m0/s1
InChIKeyHYMRQKDFQORIBA-KRWDZBQOSA-O
MW355.37 g/mol
LogP1.86
Rot. Bonds6

About 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one (PubChem CID 6958819) has the molecular formula C19H19N2O5+ and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
PubChem CID6958819
Molecular FormulaC19H19N2O5+
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
SMILESCOc1ccc([C@H](Nc2cccc[nH+]2)c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C19H18N2O5/c1-25-13-7-5-12(6-8-13)17(21-16-4-2-3-9-20-16)19-18(24)15(23)10-14(11-22)26-19/h2-10,17,22,24H,11H2,1H3,(H,20,21)/p+1/t17-/m0/s1
InChIKeyHYMRQKDFQORIBA-KRWDZBQOSA-O
XLogP1.86
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one (CID 6958819) is 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one is COc1ccc([C@H](Nc2cccc[nH+]2)c2oc(CO)cc(=O)c2O)cc1.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one?
The InChIKey is HYMRQKDFQORIBA-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H18N2O5/c1-25-13-7-5-12(6-8-13)17(21-16-4-2-3-9-20-16)19-18(24)15(23)10-14(11-22)26-19/h2-10,17,22,24H,11H2,1H3,(H,20,21)/p+1/t17-/m0/s1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one has a molecular weight of 355.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one is sourced from PubChem (CID 6958819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).