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

C20H23NO5 — CID 6636686

IUPAC(3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)CC(=O)[C@H]3CC[C@H]2C1=O
InChIInChI=1S/C20H23NO5/c1-10(11-5-3-2-4-6-11)21-19(25)13-8-7-12-14(22)9-15(23)18(24)16(12)17(13)20(21)26/h2-6,10,12-13,15-18,23-24H,7-9H2,1H3/t10-,12+,13+,15+,16-,17+,18+/m0/s1
InChIKeyAZJPXCYIJMUEHQ-HFFYZKRBSA-N
MW357.41 g/mol
LogP1.07
Rot. Bonds2

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

(3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione (PubChem CID 6636686) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione.

Molecular Properties

Compound Name(3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
PubChem CID6636686
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)CC(=O)[C@H]3CC[C@H]2C1=O
InChIInChI=1S/C20H23NO5/c1-10(11-5-3-2-4-6-11)21-19(25)13-8-7-12-14(22)9-15(23)18(24)16(12)17(13)20(21)26/h2-6,10,12-13,15-18,23-24H,7-9H2,1H3/t10-,12+,13+,15+,16-,17+,18+/m0/s1
InChIKeyAZJPXCYIJMUEHQ-HFFYZKRBSA-N
XLogP1.07
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The IUPAC name of (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione (CID 6636686) is (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione.
What is the SMILES notation for (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The canonical SMILES for (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)CC(=O)[C@H]3CC[C@H]2C1=O.
What is the InChIKey of (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The InChIKey is AZJPXCYIJMUEHQ-HFFYZKRBSA-N. The full InChI is InChI=1S/C20H23NO5/c1-10(11-5-3-2-4-6-11)21-19(25)13-8-7-12-14(22)9-15(23)18(24)16(12)17(13)20(21)26/h2-6,10,12-13,15-18,23-24H,7-9H2,1H3/t10-,12+,13+,15+,16-,17+,18+/m0/s1.
What are the key properties of (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
(3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione has a molecular weight of 357.41 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is sourced from PubChem (CID 6636686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).