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

C27H31NO4 — CID 14482559

IUPAC6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10+
InChIKeyZJTHOPGQZOXEJX-VXLYETTFSA-N
MW433.55 g/mol
LogP5.01
Rot. Bonds9

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

6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 14482559) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID14482559
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10+
InChIKeyZJTHOPGQZOXEJX-VXLYETTFSA-N
XLogP5.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one (CID 14482559) is 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one is COc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is ZJTHOPGQZOXEJX-VXLYETTFSA-N. The full InChI is InChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10+.
What are the key properties of 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 433.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 14482559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).