(3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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

C29H38N2O5 — CID 16758584

IUPAC(3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIInChI=1S/C29H38N2O5/c1-18(2)8-7-9-19(3)14-15-36-30-23-16-24(32)27(33)25-21(23)12-13-22-26(25)29(35)31(28(22)34)17-20-10-5-4-6-11-20/h4-6,8,10-11,14,21-22,24-27,32-33H,7,9,12-13,15-17H2,1-3H3/b19-14+,30-23-/t21-,22+,24-,25+,26-,27-/m1/s1
InChIKeyHLJKMMPNBJAFSQ-HNBQTMMXSA-N
MW494.63 g/mol
LogP4.00
Rot. Bonds8

About (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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

(3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 16758584) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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(3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 CID16758584
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name(3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIInChI=1S/C29H38N2O5/c1-18(2)8-7-9-19(3)14-15-36-30-23-16-24(32)27(33)25-21(23)12-13-22-26(25)29(35)31(28(22)34)17-20-10-5-4-6-11-20/h4-6,8,10-11,14,21-22,24-27,32-33H,7,9,12-13,15-17H2,1-3H3/b19-14+,30-23-/t21-,22+,24-,25+,26-,27-/m1/s1
InChIKeyHLJKMMPNBJAFSQ-HNBQTMMXSA-N
XLogP4.00
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.00
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'}

Analyze (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 16758584) is (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12.
What is the InChIKey of (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 HLJKMMPNBJAFSQ-HNBQTMMXSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-18(2)8-7-9-19(3)14-15-36-30-23-16-24(32)27(33)25-21(23)12-13-22-26(25)29(35)31(28(22)34)17-20-10-5-4-6-11-20/h4-6,8,10-11,14,21-22,24-27,32-33H,7,9,12-13,15-17H2,1-3H3/b19-14+,30-23-/t21-,22+,24-,25+,26-,27-/m1/s1.
What are the key properties of (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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?
(3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 494.63 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6Z,8R,9S,9aS,9bS)-2-benzyl-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 16758584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).