[1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate

C25H19NO10 — CID 541061

IUPAC[1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate
SMILESCC(=O)NC(=O)CC1OC(=O)Cc2cc3c(c(OC(C)=O)c21)C(=O)c1c(OC(C)=O)cccc1C3=O
InChIInChI=1S/C25H19NO10/c1-10(27)26-18(30)9-17-20-13(8-19(31)36-17)7-15-22(25(20)35-12(3)29)24(33)21-14(23(15)32)5-4-6-16(21)34-11(2)28/h4-7,17H,8-9H2,1-3H3,(H,26,27,30)
InChIKeyZUQBNLZRIPHDOJ-UHFFFAOYSA-N
MW493.42 g/mol
LogP1.51
Rot. Bonds4

About [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate

[1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate (PubChem CID 541061) has the molecular formula C25H19NO10 and a molecular weight of 493.42 g/mol. Its IUPAC name is [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate.

Molecular Properties

Compound Name[1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate
PubChem CID541061
Molecular FormulaC25H19NO10
Molecular Weight493.42 g/mol
Exact Mass493.10
IUPAC Name[1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate
SMILESCC(=O)NC(=O)CC1OC(=O)Cc2cc3c(c(OC(C)=O)c21)C(=O)c1c(OC(C)=O)cccc1C3=O
InChIInChI=1S/C25H19NO10/c1-10(27)26-18(30)9-17-20-13(8-19(31)36-17)7-15-22(25(20)35-12(3)29)24(33)21-14(23(15)32)5-4-6-16(21)34-11(2)28/h4-7,17H,8-9H2,1-3H3,(H,26,27,30)
InChIKeyZUQBNLZRIPHDOJ-UHFFFAOYSA-N
XLogP1.51
TPSA159.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate?
The IUPAC name of [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate (CID 541061) is [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate.
What is the SMILES notation for [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate?
The canonical SMILES for [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate is CC(=O)NC(=O)CC1OC(=O)Cc2cc3c(c(OC(C)=O)c21)C(=O)c1c(OC(C)=O)cccc1C3=O.
What is the InChIKey of [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate?
The InChIKey is ZUQBNLZRIPHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO10/c1-10(27)26-18(30)9-17-20-13(8-19(31)36-17)7-15-22(25(20)35-12(3)29)24(33)21-14(23(15)32)5-4-6-16(21)34-11(2)28/h4-7,17H,8-9H2,1-3H3,(H,26,27,30).
What are the key properties of [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate?
[1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate has a molecular weight of 493.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetamido-2-oxoethyl)-12-acetyloxy-3,6,11-trioxo-1,4-dihydronaphtho[6,7-g]isochromen-10-yl] acetate is sourced from PubChem (CID 541061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).