[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate

C18H19NO9 — CID 76653263

IUPAC[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1cc2ccc(OC3OC(COC(C)=O)C(O)C3O)cc2oc1=O
InChIInChI=1S/C18H19NO9/c1-8(20)19-12-5-10-3-4-11(6-13(10)27-17(12)24)26-18-16(23)15(22)14(28-18)7-25-9(2)21/h3-6,14-16,18,22-23H,7H2,1-2H3,(H,19,20)
InChIKeyIGWOUIIWYWVMJJ-UHFFFAOYSA-N
MW393.35 g/mol
LogP0.14
Rot. Bonds5

About [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate

[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 76653263) has the molecular formula C18H19NO9 and a molecular weight of 393.35 g/mol. Its IUPAC name is [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID76653263
Molecular FormulaC18H19NO9
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC Name[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1cc2ccc(OC3OC(COC(C)=O)C(O)C3O)cc2oc1=O
InChIInChI=1S/C18H19NO9/c1-8(20)19-12-5-10-3-4-11(6-13(10)27-17(12)24)26-18-16(23)15(22)14(28-18)7-25-9(2)21/h3-6,14-16,18,22-23H,7H2,1-2H3,(H,19,20)
InChIKeyIGWOUIIWYWVMJJ-UHFFFAOYSA-N
XLogP0.14
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
CID 58214575
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
CID 89138136
N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
CID 12876174
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
CID 156700342
[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 163015389
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975
(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide
CID 158822954
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945

Frequently Asked Questions

What is the IUPAC name of [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 76653263) is [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)Nc1cc2ccc(OC3OC(COC(C)=O)C(O)C3O)cc2oc1=O.
What is the InChIKey of [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is IGWOUIIWYWVMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO9/c1-8(20)19-12-5-10-3-4-11(6-13(10)27-17(12)24)26-18-16(23)15(22)14(28-18)7-25-9(2)21/h3-6,14-16,18,22-23H,7H2,1-2H3,(H,19,20).
What are the key properties of [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 393.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 76653263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).