3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate

C22H30O7 — CID 54694186

IUPAC3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
SMILESCCCCCCCCOc1c(O)c2ccc(OCCCOC(C)=O)cc2oc1=O
InChIInChI=1S/C22H30O7/c1-3-4-5-6-7-8-12-28-21-20(24)18-11-10-17(15-19(18)29-22(21)25)27-14-9-13-26-16(2)23/h10-11,15,24H,3-9,12-14H2,1-2H3
InChIKeyURQZMVJBGWAESF-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.57
Rot. Bonds13

About 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate

3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate (PubChem CID 54694186) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate.

Molecular Properties

Compound Name3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
PubChem CID54694186
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
SMILESCCCCCCCCOc1c(O)c2ccc(OCCCOC(C)=O)cc2oc1=O
InChIInChI=1S/C22H30O7/c1-3-4-5-6-7-8-12-28-21-20(24)18-11-10-17(15-19(18)29-22(21)25)27-14-9-13-26-16(2)23/h10-11,15,24H,3-9,12-14H2,1-2H3
InChIKeyURQZMVJBGWAESF-UHFFFAOYSA-N
XLogP4.57
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
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

3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
[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-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735377

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate?
The IUPAC name of 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate (CID 54694186) is 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate.
What is the SMILES notation for 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate?
The canonical SMILES for 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate is CCCCCCCCOc1c(O)c2ccc(OCCCOC(C)=O)cc2oc1=O.
What is the InChIKey of 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate?
The InChIKey is URQZMVJBGWAESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-3-4-5-6-7-8-12-28-21-20(24)18-11-10-17(15-19(18)29-22(21)25)27-14-9-13-26-16(2)23/h10-11,15,24H,3-9,12-14H2,1-2H3.
What are the key properties of 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate?
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate has a molecular weight of 406.48 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate is sourced from PubChem (CID 54694186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).