2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate

C22H26O6 — CID 174454299

IUPAC2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c2cc(C(=O)OCCO)ccc2oc1=O
InChIInChI=1S/C22H26O6/c1-14(2)5-4-6-15(3)7-9-17-20(24)18-13-16(21(25)27-12-11-23)8-10-19(18)28-22(17)26/h5,7-8,10,13,23-24H,4,6,9,11-12H2,1-3H3/b15-7+
InChIKeyGOTZAJZDKHWBMU-VIZOYTHASA-N
MW386.44 g/mol
LogP3.88
Rot. Bonds8

About 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate

2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate (PubChem CID 174454299) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
PubChem CID174454299
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c2cc(C(=O)OCCO)ccc2oc1=O
InChIInChI=1S/C22H26O6/c1-14(2)5-4-6-15(3)7-9-17-20(24)18-13-16(21(25)27-12-11-23)8-10-19(18)28-22(17)26/h5,7-8,10,13,23-24H,4,6,9,11-12H2,1-3H3/b15-7+
InChIKeyGOTZAJZDKHWBMU-VIZOYTHASA-N
XLogP3.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
CID 174454294
2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
CID 174466497
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
4-hydroxy-3-[(2E,6E,10Z)-12-[(2E,5S,6E)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 163194944
4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 162847661
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
CID 53355126
4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
CID 163184478
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate (CID 174454299) is 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate is CC(C)=CCC/C(C)=C/Cc1c(O)c2cc(C(=O)OCCO)ccc2oc1=O.
What is the InChIKey of 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate?
The InChIKey is GOTZAJZDKHWBMU-VIZOYTHASA-N. The full InChI is InChI=1S/C22H26O6/c1-14(2)5-4-6-15(3)7-9-17-20(24)18-13-16(21(25)27-12-11-23)8-10-19(18)28-22(17)26/h5,7-8,10,13,23-24H,4,6,9,11-12H2,1-3H3/b15-7+.
What are the key properties of 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate?
2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate is sourced from PubChem (CID 174454299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).