(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione

C19H21NO3 — CID 10990573

IUPAC(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione
SMILESCO[C@H]1CCC[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C19H21NO3/c1-23-16-9-5-8-14-13(16)10-11-15-17(14)19(22)20(18(15)21)12-6-3-2-4-7-12/h2-4,6-7,10,14-17H,5,8-9,11H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyLMDPAVBHCHRWGS-YVSFHVDLSA-N
MW311.38 g/mol
LogP2.94
Rot. Bonds2

About (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione

(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione (PubChem CID 10990573) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione
PubChem CID10990573
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione
SMILESCO[C@H]1CCC[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C19H21NO3/c1-23-16-9-5-8-14-13(16)10-11-15-17(14)19(22)20(18(15)21)12-6-3-2-4-7-12/h2-4,6-7,10,14-17H,5,8-9,11H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyLMDPAVBHCHRWGS-YVSFHVDLSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638359
(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
CID 134961306
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3427083
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 22296712
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904
(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one
CID 15330459
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637865
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(4aR,7aS)-3-phenyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidine-2,4-dione
CID 14666787
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666507
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658105

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione?
The IUPAC name of (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione (CID 10990573) is (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione?
The canonical SMILES for (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione is CO[C@H]1CCC[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione?
The InChIKey is LMDPAVBHCHRWGS-YVSFHVDLSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-16-9-5-8-14-13(16)10-11-15-17(14)19(22)20(18(15)21)12-6-3-2-4-7-12/h2-4,6-7,10,14-17H,5,8-9,11H2,1H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione?
(3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,9aR,9bS)-6-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione is sourced from PubChem (CID 10990573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).