(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione

C16H20N2O7 — CID 164594921

IUPAC(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)N3[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]23)cc1
InChIInChI=1S/C16H20N2O7/c1-25-9-4-2-8(3-5-9)6-17-14-13(22)12(21)11(20)10(7-19)18(14)16(24)15(17)23/h2-5,10-14,19-22H,6-7H2,1H3/t10-,11-,12+,13+,14+/m1/s1
InChIKeyHUPKODBCCXRFIP-DGTMBMJNSA-N
MW352.34 g/mol
LogP-2.35
Rot. Bonds4

About (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione

(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione (PubChem CID 164594921) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione.

Molecular Properties

Compound Name(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
PubChem CID164594921
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)N3[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]23)cc1
InChIInChI=1S/C16H20N2O7/c1-25-9-4-2-8(3-5-9)6-17-14-13(22)12(21)11(20)10(7-19)18(14)16(24)15(17)23/h2-5,10-14,19-22H,6-7H2,1H3/t10-,11-,12+,13+,14+/m1/s1
InChIKeyHUPKODBCCXRFIP-DGTMBMJNSA-N
XLogP-2.35
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione with MolForge

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Related Compounds

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(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
(3R,6S)-3-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 11047909
(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione
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2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
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methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
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(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The IUPAC name of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione (CID 164594921) is (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione.
What is the SMILES notation for (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The canonical SMILES for (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione is COc1ccc(CN2C(=O)C(=O)N3[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]23)cc1.
What is the InChIKey of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The InChIKey is HUPKODBCCXRFIP-DGTMBMJNSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-25-9-4-2-8(3-5-9)6-17-14-13(22)12(21)11(20)10(7-19)18(14)16(24)15(17)23/h2-5,10-14,19-22H,6-7H2,1H3/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione has a molecular weight of 352.34 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione is sourced from PubChem (CID 164594921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).