[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate

C18H18O7 — CID 15730551

IUPAC[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate
SMILESC=C(C)C(=O)C(OC(C)=O)c1c(OC)c(OC)cc2ccc(=O)oc12
InChIInChI=1S/C18H18O7/c1-9(2)15(21)18(24-10(3)19)14-16-11(6-7-13(20)25-16)8-12(22-4)17(14)23-5/h6-8,18H,1H2,2-5H3
InChIKeyBKFJPWUZRRQLAM-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.56
Rot. Bonds6

About [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate

[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate (PubChem CID 15730551) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate.

Molecular Properties

Compound Name[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate
PubChem CID15730551
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate
SMILESC=C(C)C(=O)C(OC(C)=O)c1c(OC)c(OC)cc2ccc(=O)oc12
InChIInChI=1S/C18H18O7/c1-9(2)15(21)18(24-10(3)19)14-16-11(6-7-13(20)25-16)8-12(22-4)17(14)23-5/h6-8,18H,1H2,2-5H3
InChIKeyBKFJPWUZRRQLAM-UHFFFAOYSA-N
XLogP2.56
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-acetyl-6-hydroxy-7-methoxychromen-2-one
CID 161217673
[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
CID 11408956
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
CID 38357092
8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
6,8-dimethoxy-7-nitrochromen-2-one
CID 134989897
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
CID 162965351
6-methoxythieno[2,3-h]chromen-2-one
CID 14235198
7-hydroxy-8-methoxy-2-oxochromene-6-carbaldehyde
CID 15108317
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate?
The IUPAC name of [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate (CID 15730551) is [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate.
What is the SMILES notation for [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate?
The canonical SMILES for [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate is C=C(C)C(=O)C(OC(C)=O)c1c(OC)c(OC)cc2ccc(=O)oc12.
What is the InChIKey of [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate?
The InChIKey is BKFJPWUZRRQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-9(2)15(21)18(24-10(3)19)14-16-11(6-7-13(20)25-16)8-12(22-4)17(14)23-5/h6-8,18H,1H2,2-5H3.
What are the key properties of [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate?
[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate has a molecular weight of 346.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate is sourced from PubChem (CID 15730551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).