[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate

C18H18O5 — CID 23258621

IUPAC[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
SMILESCOC1=C(CC=C(C)C)C(=O)c2cccc(OC(C)=O)c2C1=O
InChIInChI=1S/C18H18O5/c1-10(2)8-9-13-16(20)12-6-5-7-14(23-11(3)19)15(12)17(21)18(13)22-4/h5-8H,9H2,1-4H3
InChIKeyUIFLKDVUAQGUFD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.25
Rot. Bonds4

About [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate

[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate (PubChem CID 23258621) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
PubChem CID23258621
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
SMILESCOC1=C(CC=C(C)C)C(=O)c2cccc(OC(C)=O)c2C1=O
InChIInChI=1S/C18H18O5/c1-10(2)8-9-13-16(20)12-6-5-7-14(23-11(3)19)15(12)17(21)18(13)22-4/h5-8H,9H2,1-4H3
InChIKeyUIFLKDVUAQGUFD-UHFFFAOYSA-N
XLogP3.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
1-(3-methylbut-2-enoxy)anthracene-9,10-dione
CID 86244771
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
CID 57374859
5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
CID 68994013
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid
CID 154824436
(6-anilino-5,8-dioxonaphthalen-1-yl) acetate
CID 170895334
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
(2-iodo-1,3-dioxoisoindol-4-yl) acetate
CID 22119483
2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 71165506

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate?
The IUPAC name of [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate (CID 23258621) is [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate.
What is the SMILES notation for [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate?
The canonical SMILES for [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate is COC1=C(CC=C(C)C)C(=O)c2cccc(OC(C)=O)c2C1=O.
What is the InChIKey of [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate?
The InChIKey is UIFLKDVUAQGUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-10(2)8-9-13-16(20)12-6-5-7-14(23-11(3)19)15(12)17(21)18(13)22-4/h5-8H,9H2,1-4H3.
What are the key properties of [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate?
[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate has a molecular weight of 314.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate is sourced from PubChem (CID 23258621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).