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

C24H30N2O6 — CID 16758654

IUPAC(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C24H30N2O6/c27-19-11-18(25-32-13-14-5-2-1-3-6-14)16-8-9-17-21(20(16)22(19)28)24(30)26(23(17)29)12-15-7-4-10-31-15/h1-3,5-6,15-17,19-22,27-28H,4,7-13H2/b25-18-/t15-,16+,17-,19+,20-,21+,22+/m0/s1
InChIKeySZBWPRXTBVEWOM-GKWAHSRSSA-N
MW442.51 g/mol
LogP1.49
Rot. Bonds5

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

(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758654) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-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)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758654
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C24H30N2O6/c27-19-11-18(25-32-13-14-5-2-1-3-6-14)16-8-9-17-21(20(16)22(19)28)24(30)26(23(17)29)12-15-7-4-10-31-15/h1-3,5-6,15-17,19-22,27-28H,4,7-13H2/b25-18-/t15-,16+,17-,19+,20-,21+,22+/m0/s1
InChIKeySZBWPRXTBVEWOM-GKWAHSRSSA-N
XLogP1.49
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-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)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-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)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758654) is (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-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)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-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)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is SZBWPRXTBVEWOM-GKWAHSRSSA-N. The full InChI is InChI=1S/C24H30N2O6/c27-19-11-18(25-32-13-14-5-2-1-3-6-14)16-8-9-17-21(20(16)22(19)28)24(30)26(23(17)29)12-15-7-4-10-31-15/h1-3,5-6,15-17,19-22,27-28H,4,7-13H2/b25-18-/t15-,16+,17-,19+,20-,21+,22+/m0/s1.
What are the key properties of (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 442.51 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[[(2S)-oxolan-2-yl]methyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).