[6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate

C18H23NO6 — CID 76682360

IUPAC[6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)Nc1ccc(OC2C=CC(O)C(COC(=O)C(C)C)O2)cc1
InChIInChI=1S/C18H23NO6/c1-11(2)18(22)23-10-16-15(21)8-9-17(25-16)24-14-6-4-13(5-7-14)19-12(3)20/h4-9,11,15-17,21H,10H2,1-3H3,(H,19,20)
InChIKeyKFKFRWAJRGHKTC-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.87
Rot. Bonds6

About [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate

[6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate (PubChem CID 76682360) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate
PubChem CID76682360
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)Nc1ccc(OC2C=CC(O)C(COC(=O)C(C)C)O2)cc1
InChIInChI=1S/C18H23NO6/c1-11(2)18(22)23-10-16-15(21)8-9-17(25-16)24-14-6-4-13(5-7-14)19-12(3)20/h4-9,11,15-17,21H,10H2,1-3H3,(H,19,20)
InChIKeyKFKFRWAJRGHKTC-UHFFFAOYSA-N
XLogP1.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 58061929
[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide
CID 66681402
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975
N-[4-[(2R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 58061927
N-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]oxyphenyl]acetamide
CID 123766726
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
(2R,3S,6R)-6-phenoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 66554793
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081

Frequently Asked Questions

What is the IUPAC name of [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate (CID 76682360) is [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate is CC(=O)Nc1ccc(OC2C=CC(O)C(COC(=O)C(C)C)O2)cc1.
What is the InChIKey of [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate?
The InChIKey is KFKFRWAJRGHKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-11(2)18(22)23-10-16-15(21)8-9-17(25-16)24-14-6-4-13(5-7-14)19-12(3)20/h4-9,11,15-17,21H,10H2,1-3H3,(H,19,20).
What are the key properties of [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate?
[6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate has a molecular weight of 349.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 76682360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).