5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one

C19H22O5 — CID 11782478

IUPAC5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)COC2=O
InChIInChI=1S/C19H22O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+
InChIKeyIDSCVDJWBRGNKG-LFYBBSHMSA-N
MW330.38 g/mol
LogP3.49
Rot. Bonds6

About 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one

5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one (PubChem CID 11782478) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one
PubChem CID11782478
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)COC2=O
InChIInChI=1S/C19H22O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+
InChIKeyIDSCVDJWBRGNKG-LFYBBSHMSA-N
XLogP3.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one (CID 11782478) is 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one is COc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)COC2=O.
What is the InChIKey of 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one?
The InChIKey is IDSCVDJWBRGNKG-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+.
What are the key properties of 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one?
5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one has a molecular weight of 330.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 11782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).