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

C24H32N2O5 — CID 16758664

IUPAC(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESCC(C)CO/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/C24H32N2O5/c1-13(2)12-31-25-18-11-19(27)22(28)20-16(18)9-10-17-21(20)24(30)26(23(17)29)14(3)15-7-5-4-6-8-15/h4-8,13-14,16-17,19-22,27-28H,9-12H2,1-3H3/b25-18-/t14-,16+,17-,19+,20-,21+,22+/m0/s1
InChIKeyFKTMMRPUBKKEBV-NARMOHKZSA-N
MW428.53 g/mol
LogP2.53
Rot. Bonds5

About (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-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-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758664) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
PubChem CID16758664
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
SMILESCC(C)CO/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/C24H32N2O5/c1-13(2)12-31-25-18-11-19(27)22(28)20-16(18)9-10-17-21(20)24(30)26(23(17)29)14(3)15-7-5-4-6-8-15/h4-8,13-14,16-17,19-22,27-28H,9-12H2,1-3H3/b25-18-/t14-,16+,17-,19+,20-,21+,22+/m0/s1
InChIKeyFKTMMRPUBKKEBV-NARMOHKZSA-N
XLogP2.53
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.53
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-6-(2-methylpropoxyimino)-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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758664) is (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is CC(C)CO/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,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?
The InChIKey is FKTMMRPUBKKEBV-NARMOHKZSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-13(2)12-31-25-18-11-19(27)22(28)20-16(18)9-10-17-21(20)24(30)26(23(17)29)14(3)15-7-5-4-6-8-15/h4-8,13-14,16-17,19-22,27-28H,9-12H2,1-3H3/b25-18-/t14-,16+,17-,19+,20-,21+,22+/m0/s1.
What are the key properties of (3aS,5aS,6Z,8R,9S,9aS,9bS)-8,9-dihydroxy-6-(2-methylpropoxyimino)-2-[(1S)-1-phenylethyl]-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-6-(2-methylpropoxyimino)-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 428.53 g/mol, XLogP of 2.53, 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-6-(2-methylpropoxyimino)-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 16758664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).