3-hexoxy-4-hydroxy-7-methoxychromen-2-one

C16H20O5 — CID 54694152

IUPAC3-hexoxy-4-hydroxy-7-methoxychromen-2-one
SMILESCCCCCCOc1c(O)c2ccc(OC)cc2oc1=O
InChIInChI=1S/C16H20O5/c1-3-4-5-6-9-20-15-14(17)12-8-7-11(19-2)10-13(12)21-16(15)18/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeySUFLJFCFAGJABE-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.47
Rot. Bonds7

About 3-hexoxy-4-hydroxy-7-methoxychromen-2-one

3-hexoxy-4-hydroxy-7-methoxychromen-2-one (PubChem CID 54694152) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-hexoxy-4-hydroxy-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-hexoxy-4-hydroxy-7-methoxychromen-2-one
PubChem CID54694152
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-hexoxy-4-hydroxy-7-methoxychromen-2-one
SMILESCCCCCCOc1c(O)c2ccc(OC)cc2oc1=O
InChIInChI=1S/C16H20O5/c1-3-4-5-6-9-20-15-14(17)12-8-7-11(19-2)10-13(12)21-16(15)18/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeySUFLJFCFAGJABE-UHFFFAOYSA-N
XLogP3.47
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hexoxy-4-hydroxy-7-methoxychromen-2-one 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

3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
4-hydroxy-3-octoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735377
4-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecoxychromen-2-one
CID 57074226
4-hydroxy-3-octoxy-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735380
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57268701

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-hydroxy-7-methoxychromen-2-one?
The IUPAC name of 3-hexoxy-4-hydroxy-7-methoxychromen-2-one (CID 54694152) is 3-hexoxy-4-hydroxy-7-methoxychromen-2-one.
What is the SMILES notation for 3-hexoxy-4-hydroxy-7-methoxychromen-2-one?
The canonical SMILES for 3-hexoxy-4-hydroxy-7-methoxychromen-2-one is CCCCCCOc1c(O)c2ccc(OC)cc2oc1=O.
What is the InChIKey of 3-hexoxy-4-hydroxy-7-methoxychromen-2-one?
The InChIKey is SUFLJFCFAGJABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-4-5-6-9-20-15-14(17)12-8-7-11(19-2)10-13(12)21-16(15)18/h7-8,10,17H,3-6,9H2,1-2H3.
What are the key properties of 3-hexoxy-4-hydroxy-7-methoxychromen-2-one?
3-hexoxy-4-hydroxy-7-methoxychromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-hydroxy-7-methoxychromen-2-one is sourced from PubChem (CID 54694152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).