3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one

C22H32O6 — CID 174454280

IUPAC3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
SMILESCCCCCCCCCCc1c(O)c2ccc(OCC(O)CO)cc2oc1=O
InChIInChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-19-21(25)18-12-11-17(27-15-16(24)14-23)13-20(18)28-22(19)26/h11-13,16,23-25H,2-10,14-15H2,1H3
InChIKeyVRXABJFCDXOSJG-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.91
Rot. Bonds13

About 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one

3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one (PubChem CID 174454280) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
PubChem CID174454280
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
SMILESCCCCCCCCCCc1c(O)c2ccc(OCC(O)CO)cc2oc1=O
InChIInChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-19-21(25)18-12-11-17(27-15-16(24)14-23)13-20(18)28-22(19)26/h11-13,16,23-25H,2-10,14-15H2,1H3
InChIKeyVRXABJFCDXOSJG-UHFFFAOYSA-N
XLogP3.91
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one
CID 174466577
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083972
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 4282773

Frequently Asked Questions

What is the IUPAC name of 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The IUPAC name of 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one (CID 174454280) is 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one.
What is the SMILES notation for 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The canonical SMILES for 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one is CCCCCCCCCCc1c(O)c2ccc(OCC(O)CO)cc2oc1=O.
What is the InChIKey of 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The InChIKey is VRXABJFCDXOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-19-21(25)18-12-11-17(27-15-16(24)14-23)13-20(18)28-22(19)26/h11-13,16,23-25H,2-10,14-15H2,1H3.
What are the key properties of 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one has a molecular weight of 392.49 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one is sourced from PubChem (CID 174454280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).