(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate

C21H28O6 — CID 54690561

IUPAC(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
SMILESCCCCCCCCCCOc1ccc2oc(=O)c(OC(C)=O)c(O)c2c1
InChIInChI=1S/C21H28O6/c1-3-4-5-6-7-8-9-10-13-25-16-11-12-18-17(14-16)19(23)20(21(24)27-18)26-15(2)22/h11-12,14,23H,3-10,13H2,1-2H3
InChIKeyGPLLYFKUQVZWPT-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.94
Rot. Bonds11

About (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate

(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate (PubChem CID 54690561) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate.

Molecular Properties

Compound Name(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
PubChem CID54690561
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
SMILESCCCCCCCCCCOc1ccc2oc(=O)c(OC(C)=O)c(O)c2c1
InChIInChI=1S/C21H28O6/c1-3-4-5-6-7-8-9-10-13-25-16-11-12-18-17(14-16)19(23)20(21(24)27-18)26-15(2)22/h11-12,14,23H,3-10,13H2,1-2H3
InChIKeyGPLLYFKUQVZWPT-UHFFFAOYSA-N
XLogP4.94
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540

Frequently Asked Questions

What is the IUPAC name of (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
The IUPAC name of (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate (CID 54690561) is (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate.
What is the SMILES notation for (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
The canonical SMILES for (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate is CCCCCCCCCCOc1ccc2oc(=O)c(OC(C)=O)c(O)c2c1.
What is the InChIKey of (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
The InChIKey is GPLLYFKUQVZWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-3-4-5-6-7-8-9-10-13-25-16-11-12-18-17(14-16)19(23)20(21(24)27-18)26-15(2)22/h11-12,14,23H,3-10,13H2,1-2H3.
What are the key properties of (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate has a molecular weight of 376.45 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate is sourced from PubChem (CID 54690561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).