(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C18H18O4 — CID 44584420

IUPAC(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCOc1cccc2c1C(=O)C1=C(O[C@@H](C(C)=C(C)C)C1)C2=O
InChIInChI=1S/C18H18O4/c1-9(2)10(3)14-8-12-16(19)15-11(17(20)18(12)22-14)6-5-7-13(15)21-4/h5-7,14H,8H2,1-4H3/t14-/m1/s1
InChIKeyAFZWCFAGRAKUEJ-CQSZACIVSA-N
MW298.34 g/mol
LogP3.47
Rot. Bonds2

About (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 44584420) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID44584420
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCOc1cccc2c1C(=O)C1=C(O[C@@H](C(C)=C(C)C)C1)C2=O
InChIInChI=1S/C18H18O4/c1-9(2)10(3)14-8-12-16(19)15-11(17(20)18(12)22-14)6-5-7-13(15)21-4/h5-7,14H,8H2,1-4H3/t14-/m1/s1
InChIKeyAFZWCFAGRAKUEJ-CQSZACIVSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 102140355
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 162938161
1,5-dimethoxyfluoren-9-one
CID 19594782
2-(2-methoxyphenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 175916705
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008
(2R)-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 102222645
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 44584420) is (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is COc1cccc2c1C(=O)C1=C(O[C@@H](C(C)=C(C)C)C1)C2=O.
What is the InChIKey of (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is AFZWCFAGRAKUEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18O4/c1-9(2)10(3)14-8-12-16(19)15-11(17(20)18(12)22-14)6-5-7-13(15)21-4/h5-7,14H,8H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 298.34 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 44584420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).