(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione

C23H30N2O5 — CID 16758601

IUPAC(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESCC(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/C23H30N2O5/c1-13(2)12-30-24-17-10-18(26)21(27)19-15(17)8-9-16-20(19)23(29)25(22(16)28)11-14-6-4-3-5-7-14/h3-7,13,15-16,18-21,26-27H,8-12H2,1-2H3/b24-17-/t15-,16-,18+,19-,20+,21+/m0/s1
InChIKeyNZSHQNUZJOFWFT-HHLLVUEASA-N
MW414.50 g/mol
LogP1.97
Rot. Bonds5

About (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione

(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758601) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758601
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESCC(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/C23H30N2O5/c1-13(2)12-30-24-17-10-18(26)21(27)19-15(17)8-9-16-20(19)23(29)25(22(16)28)11-14-6-4-3-5-7-14/h3-7,13,15-16,18-21,26-27H,8-12H2,1-2H3/b24-17-/t15-,16-,18+,19-,20+,21+/m0/s1
InChIKeyNZSHQNUZJOFWFT-HHLLVUEASA-N
XLogP1.97
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-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,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The IUPAC name of (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758601) is (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is CC(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,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is NZSHQNUZJOFWFT-HHLLVUEASA-N. The full InChI is InChI=1S/C23H30N2O5/c1-13(2)12-30-24-17-10-18(26)21(27)19-15(17)8-9-16-20(19)23(29)25(22(16)28)11-14-6-4-3-5-7-14/h3-7,13,15-16,18-21,26-27H,8-12H2,1-2H3/b24-17-/t15-,16-,18+,19-,20+,21+/m0/s1.
What are the key properties of (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 414.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-(2-methylpropoxyimino)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).