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

C24H28N2O5 — CID 16758603

IUPAC(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESC#CCCCO/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/C24H28N2O5/c1-2-3-7-12-31-25-18-13-19(27)22(28)20-16(18)10-11-17-21(20)24(30)26(23(17)29)14-15-8-5-4-6-9-15/h1,4-6,8-9,16-17,19-22,27-28H,3,7,10-14H2/b25-18-/t16-,17-,19+,20-,21+,22+/m0/s1
InChIKeyJSVOXPWUQZGBSV-WKPBBPEKSA-N
MW424.50 g/mol
LogP1.73
Rot. Bonds6

About (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758603) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758603
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESC#CCCCO/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/C24H28N2O5/c1-2-3-7-12-31-25-18-13-19(27)22(28)20-16(18)10-11-17-21(20)24(30)26(23(17)29)14-15-8-5-4-6-9-15/h1,4-6,8-9,16-17,19-22,27-28H,3,7,10-14H2/b25-18-/t16-,17-,19+,20-,21+,22+/m0/s1
InChIKeyJSVOXPWUQZGBSV-WKPBBPEKSA-N
XLogP1.73
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.73
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-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-pent-4-ynoxyimino-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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758603) is (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-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-pent-4-ynoxyimino-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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is C#CCCCO/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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is JSVOXPWUQZGBSV-WKPBBPEKSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-3-7-12-31-25-18-13-19(27)22(28)20-16(18)10-11-17-21(20)24(30)26(23(17)29)14-15-8-5-4-6-9-15/h1,4-6,8-9,16-17,19-22,27-28H,3,7,10-14H2/b25-18-/t16-,17-,19+,20-,21+,22+/m0/s1.
What are the key properties of (3aS,5aR,6Z,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-6-pent-4-ynoxyimino-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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.73, 6 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-pent-4-ynoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).