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

C25H30N2O5 — CID 16758684

IUPAC(3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12
InChIInChI=1S/C25H30N2O5/c1-3-4-8-13-32-26-19-14-20(28)23(29)21-17(19)11-12-18-22(21)25(31)27(24(18)30)15(2)16-9-6-5-7-10-16/h1,5-7,9-10,15,17-18,20-23,28-29H,4,8,11-14H2,2H3/b26-19-/t15-,17-,18-,20+,21-,22+,23+/m0/s1
InChIKeyPCGFASDDDLYJAC-OUYLIEOQSA-N
MW438.52 g/mol
LogP2.29
Rot. Bonds6

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

(3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758684) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758684
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12
InChIInChI=1S/C25H30N2O5/c1-3-4-8-13-32-26-19-14-20(28)23(29)21-17(19)11-12-18-22(21)25(31)27(24(18)30)15(2)16-9-6-5-7-10-16/h1,5-7,9-10,15,17-18,20-23,28-29H,4,8,11-14H2,2H3/b26-19-/t15-,17-,18-,20+,21-,22+,23+/m0/s1
InChIKeyPCGFASDDDLYJAC-OUYLIEOQSA-N
XLogP2.29
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.29
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': '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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758684) is (3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-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([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12.
What is the InChIKey of (3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is PCGFASDDDLYJAC-OUYLIEOQSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-4-8-13-32-26-19-14-20(28)23(29)21-17(19)11-12-18-22(21)25(31)27(24(18)30)15(2)16-9-6-5-7-10-16/h1,5-7,9-10,15,17-18,20-23,28-29H,4,8,11-14H2,2H3/b26-19-/t15-,17-,18-,20+,21-,22+,23+/m0/s1.
What are the key properties of (3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
(3aS,5aR,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 438.52 g/mol, XLogP of 2.29, 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)-8,9-dihydroxy-6-pent-4-ynoxyimino-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).