1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate

C18H20O5 — CID 163045247

IUPAC1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate
SMILESCC(=O)OC(C)c1cccc2oc(=O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C18H20O5/c1-10(2)8-9-14-17(20)16-13(11(3)22-12(4)19)6-5-7-15(16)23-18(14)21/h5-8,11,20H,9H2,1-4H3
InChIKeyYIOLLJGLSQKFKZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.63
Rot. Bonds4

About 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate

1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate (PubChem CID 163045247) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate.

Molecular Properties

Compound Name1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate
PubChem CID163045247
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate
SMILESCC(=O)OC(C)c1cccc2oc(=O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C18H20O5/c1-10(2)8-9-14-17(20)16-13(11(3)22-12(4)19)6-5-7-15(16)23-18(14)21/h5-8,11,20H,9H2,1-4H3
InChIKeyYIOLLJGLSQKFKZ-UHFFFAOYSA-N
XLogP3.63
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate
CID 163093973
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
CID 163184478
3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one
CID 163087677
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 174466458
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
CID 174454294
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
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
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate?
The IUPAC name of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate (CID 163045247) is 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate.
What is the SMILES notation for 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate?
The canonical SMILES for 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate is CC(=O)OC(C)c1cccc2oc(=O)c(CC=C(C)C)c(O)c12.
What is the InChIKey of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate?
The InChIKey is YIOLLJGLSQKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-10(2)8-9-14-17(20)16-13(11(3)22-12(4)19)6-5-7-15(16)23-18(14)21/h5-8,11,20H,9H2,1-4H3.
What are the key properties of 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate?
1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate has a molecular weight of 316.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate is sourced from PubChem (CID 163045247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).