4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one

C18H24O6 — CID 54697002

IUPAC4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
SMILESCCCC(C)COc1c(O)c2cc(OCCCO)ccc2oc1=O
InChIInChI=1S/C18H24O6/c1-3-5-12(2)11-23-17-16(20)14-10-13(22-9-4-8-19)6-7-15(14)24-18(17)21/h6-7,10,12,19-20H,3-5,8-9,11H2,1-2H3
InChIKeyVYCGTDABCXHSFB-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.07
Rot. Bonds9

About 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one

4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one (PubChem CID 54697002) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
PubChem CID54697002
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
SMILESCCCC(C)COc1c(O)c2cc(OCCCO)ccc2oc1=O
InChIInChI=1S/C18H24O6/c1-3-5-12(2)11-23-17-16(20)14-10-13(22-9-4-8-19)6-7-15(14)24-18(17)21/h6-7,10,12,19-20H,3-5,8-9,11H2,1-2H3
InChIKeyVYCGTDABCXHSFB-UHFFFAOYSA-N
XLogP3.07
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54696910
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one
CID 54697017
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
3-hex-1-enyl-4-hydroxy-6-(4-hydroxybutoxy)chromen-2-one
CID 174454232
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
4-hydroxy-7-(2-hydroxyethoxy)-3-(4-methylhexyl)chromen-2-one
CID 174466577
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
4-hydroxy-7-(3-hydroxypropoxy)-3-prop-1-enoxychromen-2-one
CID 87969142

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one?
The IUPAC name of 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one (CID 54697002) is 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one is CCCC(C)COc1c(O)c2cc(OCCCO)ccc2oc1=O.
What is the InChIKey of 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one?
The InChIKey is VYCGTDABCXHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-3-5-12(2)11-23-17-16(20)14-10-13(22-9-4-8-19)6-7-15(14)24-18(17)21/h6-7,10,12,19-20H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one?
4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one has a molecular weight of 336.38 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one is sourced from PubChem (CID 54697002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).