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

C27H30N2O5 — CID 16758663

IUPAC(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C1=O
InChIInChI=1S/C27H30N2O5/c1-16(18-10-6-3-7-11-18)29-26(32)20-13-12-19-21(28-34-15-17-8-4-2-5-9-17)14-22(30)25(31)23(19)24(20)27(29)33/h2-11,16,19-20,22-25,30-31H,12-15H2,1H3/b28-21-/t16-,19+,20-,22+,23-,24+,25+/m0/s1
InChIKeyFZRKUZQUVCLQTL-FOYMEHOESA-N
MW462.55 g/mol
LogP3.07
Rot. Bonds5

About (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758663) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758663
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C1=O
InChIInChI=1S/C27H30N2O5/c1-16(18-10-6-3-7-11-18)29-26(32)20-13-12-19-21(28-34-15-17-8-4-2-5-9-17)14-22(30)25(31)23(19)24(20)27(29)33/h2-11,16,19-20,22-25,30-31H,12-15H2,1H3/b28-21-/t16-,19+,20-,22+,23-,24+,25+/m0/s1
InChIKeyFZRKUZQUVCLQTL-FOYMEHOESA-N
XLogP3.07
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.07
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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758663) is (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C1=O.
What is the InChIKey of (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is FZRKUZQUVCLQTL-FOYMEHOESA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(18-10-6-3-7-11-18)29-26(32)20-13-12-19-21(28-34-15-17-8-4-2-5-9-17)14-22(30)25(31)23(19)24(20)27(29)33/h2-11,16,19-20,22-25,30-31H,12-15H2,1H3/b28-21-/t16-,19+,20-,22+,23-,24+,25+/m0/s1.
What are the key properties of (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 462.55 g/mol, XLogP of 3.07, 5 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)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-6-phenylmethoxyimino-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).