4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one

C22H30O7 — CID 174454221

IUPAC4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
SMILESCCCCCCCCOc1c(O)c2cc(OCCC(=O)CCO)ccc2oc1=O
InChIInChI=1S/C22H30O7/c1-2-3-4-5-6-7-13-28-21-20(25)18-15-17(8-9-19(18)29-22(21)26)27-14-11-16(24)10-12-23/h8-9,15,23,25H,2-7,10-14H2,1H3
InChIKeySVYLZEKZMLMDPO-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.96
Rot. Bonds14

About 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one

4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one (PubChem CID 174454221) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
PubChem CID174454221
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
SMILESCCCCCCCCOc1c(O)c2cc(OCCC(=O)CCO)ccc2oc1=O
InChIInChI=1S/C22H30O7/c1-2-3-4-5-6-7-13-28-21-20(25)18-15-17(8-9-19(18)29-22(21)26)27-14-11-16(24)10-12-23/h8-9,15,23,25H,2-7,10-14H2,1H3
InChIKeySVYLZEKZMLMDPO-UHFFFAOYSA-N
XLogP3.96
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
CID 174466497
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54697002
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54696910
3-hex-1-enyl-4-hydroxy-6-(4-hydroxybutoxy)chromen-2-one
CID 174454232
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one?
The IUPAC name of 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one (CID 174454221) is 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one.
What is the SMILES notation for 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one?
The canonical SMILES for 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one is CCCCCCCCOc1c(O)c2cc(OCCC(=O)CCO)ccc2oc1=O.
What is the InChIKey of 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one?
The InChIKey is SVYLZEKZMLMDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-2-3-4-5-6-7-13-28-21-20(25)18-15-17(8-9-19(18)29-22(21)26)27-14-11-16(24)10-12-23/h8-9,15,23,25H,2-7,10-14H2,1H3.
What are the key properties of 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one?
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one has a molecular weight of 406.48 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one is sourced from PubChem (CID 174454221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).