7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one

C18H22O5 — CID 58607186

IUPAC7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(C)=O)C(=O)OC2
InChIInChI=1S/C18H22O5/c1-10(5-7-11(2)19)6-8-13-16(20)15-14(9-23-18(15)21)12(3)17(13)22-4/h6,20H,5,7-9H2,1-4H3/b10-6+
InChIKeyWCIGKKPFYHSAEH-UXBLZVDNSA-N
MW318.37 g/mol
LogP3.24
Rot. Bonds6

About 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one

7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one (PubChem CID 58607186) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
PubChem CID58607186
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(C)=O)C(=O)OC2
InChIInChI=1S/C18H22O5/c1-10(5-7-11(2)19)6-8-13-16(20)15-14(9-23-18(15)21)12(3)17(13)22-4/h6,20H,5,7-9H2,1-4H3/b10-6+
InChIKeyWCIGKKPFYHSAEH-UXBLZVDNSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
(E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905514
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one?
The IUPAC name of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one (CID 58607186) is 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(C)=O)C(=O)OC2.
What is the InChIKey of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one?
The InChIKey is WCIGKKPFYHSAEH-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H22O5/c1-10(5-7-11(2)19)6-8-13-16(20)15-14(9-23-18(15)21)12(3)17(13)22-4/h6,20H,5,7-9H2,1-4H3/b10-6+.
What are the key properties of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one?
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one has a molecular weight of 318.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58607186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).