5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one

C19H25NO3 — CID 57330601

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CNC2=O
InChIInChI=1S/C19H25NO3/c1-12(2)6-5-7-13(3)8-9-14-17(23-4)10-15-16(18(14)21)11-20-19(15)22/h6,8,10,21H,5,7,9,11H2,1-4H3,(H,20,22)/b13-8+
InChIKeyAXUYTAQZPXNVBF-MDWZMJQESA-N
MW315.41 g/mol
LogP3.88
Rot. Bonds6

About 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one (PubChem CID 57330601) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one
PubChem CID57330601
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CNC2=O
InChIInChI=1S/C19H25NO3/c1-12(2)6-5-7-13(3)8-9-14-17(23-4)10-15-16(18(14)21)11-20-19(15)22/h6,8,10,21H,5,7,9,11H2,1-4H3,(H,20,22)/b13-8+
InChIKeyAXUYTAQZPXNVBF-MDWZMJQESA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

Zinnimidine
CID 442878
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
Stachyflin
CID 493326
Hericerin
CID 102195678
[5-(3-Amino-propoxy)-1,3-dihydro-isoindol-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)-methanone
CID 11955509
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
CID 123586886
CID 123586886
Hericenone B
CID 14482559
(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-2,3-dihydro-1H-isoindol-5-yl)-4-methyl-hex-4-enoic acid
CID 10519658
[5-(2-Aminoethoxy)-1,3-dihydro-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone
CID 11955717
(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 10069635
Zinnimide
CID 100641860

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one (CID 57330601) is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one is COc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CNC2=O.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one?
The InChIKey is AXUYTAQZPXNVBF-MDWZMJQESA-N. The full InChI is InChI=1S/C19H25NO3/c1-12(2)6-5-7-13(3)8-9-14-17(23-4)10-15-16(18(14)21)11-20-19(15)22/h6,8,10,21H,5,7,9,11H2,1-4H3,(H,20,22)/b13-8+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one?
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one has a molecular weight of 315.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 57330601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).