[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate

C20H24O5 — CID 38357092

IUPAC[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
SMILESC=C(C)[C@@H](COC(=O)CC(C)C)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3/t15-/m1/s1
InChIKeyCSGAUVGJICYHPH-OAHLLOKOSA-N
MW344.41 g/mol
LogP4.05
Rot. Bonds7

About [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate

[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate (PubChem CID 38357092) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
PubChem CID38357092
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
SMILESC=C(C)[C@@H](COC(=O)CC(C)C)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3/t15-/m1/s1
InChIKeyCSGAUVGJICYHPH-OAHLLOKOSA-N
XLogP4.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
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

8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
CID 11408956
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate
CID 15730551
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181
8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one
CID 71492466
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate
CID 23899988
7-methoxy-8-propylchromen-2-one
CID 141186170
8-(3-acetyloxiran-2-yl)-7-methoxychromen-2-one
CID 11334448

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate?
The IUPAC name of [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate (CID 38357092) is [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate.
What is the SMILES notation for [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate?
The canonical SMILES for [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate is C=C(C)[C@@H](COC(=O)CC(C)C)c1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate?
The InChIKey is CSGAUVGJICYHPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3/t15-/m1/s1.
What are the key properties of [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate?
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate has a molecular weight of 344.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate is sourced from PubChem (CID 38357092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).