2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one

C31H37NO4 — CID 135021396

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
SMILESCC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(O)cc3c(c2O1)CN(CCc1ccc(O)cc1)C3=O
InChIInChI=1S/C31H37NO4/c1-21(2)7-5-8-22(3)9-6-16-31(4)17-14-25-28(34)19-26-27(29(25)36-31)20-32(30(26)35)18-15-23-10-12-24(33)13-11-23/h7,9-14,17,19,33-34H,5-6,8,15-16,18,20H2,1-4H3/b22-9+
InChIKeyNKYICPCSICQTJL-LSFURLLWSA-N
MW487.64 g/mol
LogP6.93
Rot. Bonds9

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one (PubChem CID 135021396) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
PubChem CID135021396
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
SMILESCC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(O)cc3c(c2O1)CN(CCc1ccc(O)cc1)C3=O
InChIInChI=1S/C31H37NO4/c1-21(2)7-5-8-22(3)9-6-16-31(4)17-14-25-28(34)19-26-27(29(25)36-31)20-32(30(26)35)18-15-23-10-12-24(33)13-11-23/h7,9-14,17,19,33-34H,5-6,8,15-16,18,20H2,1-4H3/b22-9+
InChIKeyNKYICPCSICQTJL-LSFURLLWSA-N
XLogP6.93
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one (CID 135021396) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one is CC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(O)cc3c(c2O1)CN(CCc1ccc(O)cc1)C3=O.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
The InChIKey is NKYICPCSICQTJL-LSFURLLWSA-N. The full InChI is InChI=1S/C31H37NO4/c1-21(2)7-5-8-22(3)9-6-16-31(4)17-14-25-28(34)19-26-27(29(25)36-31)20-32(30(26)35)18-15-23-10-12-24(33)13-11-23/h7,9-14,17,19,33-34H,5-6,8,15-16,18,20H2,1-4H3/b22-9+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one has a molecular weight of 487.64 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 135021396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).