(3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione

C28H34F2N2O5 — CID 16758611

IUPAC(3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H34F2N2O5/c1-15(2)5-4-6-16(3)11-12-37-31-21-14-23(33)26(34)24-18(21)8-9-19-25(24)28(36)32(27(19)35)22-10-7-17(29)13-20(22)30/h5,7,10-11,13,18-19,23-26,33-34H,4,6,8-9,12,14H2,1-3H3/b16-11+,31-21-/t18-,19+,23+,24-,25-,26+/m0/s1
InChIKeyIUMHLPTZEPGKKE-UZTVLWLDSA-N
MW516.59 g/mol
LogP4.29
Rot. Bonds7

About (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione

(3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758611) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758611
Molecular FormulaC28H34F2N2O5
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name(3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H34F2N2O5/c1-15(2)5-4-6-16(3)11-12-37-31-21-14-23(33)26(34)24-18(21)8-9-19-25(24)28(36)32(27(19)35)22-10-7-17(29)13-20(22)30/h5,7,10-11,13,18-19,23-26,33-34H,4,6,8-9,12,14H2,1-3H3/b16-11+,31-21-/t18-,19+,23+,24-,25-,26+/m0/s1
InChIKeyIUMHLPTZEPGKKE-UZTVLWLDSA-N
XLogP4.29
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The IUPAC name of (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758611) is (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The canonical SMILES for (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12.
What is the InChIKey of (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is IUMHLPTZEPGKKE-UZTVLWLDSA-N. The full InChI is InChI=1S/C28H34F2N2O5/c1-15(2)5-4-6-16(3)11-12-37-31-21-14-23(33)26(34)24-18(21)8-9-19-25(24)28(36)32(27(19)35)22-10-7-17(29)13-20(22)30/h5,7,10-11,13,18-19,23-26,33-34H,4,6,8-9,12,14H2,1-3H3/b16-11+,31-21-/t18-,19+,23+,24-,25-,26+/m0/s1.
What are the key properties of (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
(3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 516.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6Z,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).