(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H31IN2O6 — CID 6659596

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]31)[C@@H]2c1ccccc1OCCO
InChIInChI=1S/C35H31IN2O6/c1-35-27(32(41)38(34(35)43)21-7-3-2-4-8-21)19-26-23(30(35)24-9-5-6-10-28(24)44-18-17-39)15-16-25-29(26)33(42)37(31(25)40)22-13-11-20(36)12-14-22/h2-15,25-27,29-30,39H,16-19H2,1H3/t25-,26+,27-,29-,30+,35+/m0/s1
InChIKeyYFFLNOIZOXZUIC-LWCWZQAGSA-N
MW702.55 g/mol
LogP5.10
Rot. Bonds6

About (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659596) has the molecular formula C35H31IN2O6 and a molecular weight of 702.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6659596
Molecular FormulaC35H31IN2O6
Molecular Weight702.55 g/mol
Exact Mass702.12
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]31)[C@@H]2c1ccccc1OCCO
InChIInChI=1S/C35H31IN2O6/c1-35-27(32(41)38(34(35)43)21-7-3-2-4-8-21)19-26-23(30(35)24-9-5-6-10-28(24)44-18-17-39)15-16-25-29(26)33(42)37(31(25)40)22-13-11-20(36)12-14-22/h2-15,25-27,29-30,39H,16-19H2,1H3/t25-,26+,27-,29-,30+,35+/m0/s1
InChIKeyYFFLNOIZOXZUIC-LWCWZQAGSA-N
XLogP5.10
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4087843
(3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666517
3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4100664
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639052
6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4200875
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660052
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4085323
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659708
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647246
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659703
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657886
6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3532720

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659596) is (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]31)[C@@H]2c1ccccc1OCCO.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is YFFLNOIZOXZUIC-LWCWZQAGSA-N. The full InChI is InChI=1S/C35H31IN2O6/c1-35-27(32(41)38(34(35)43)21-7-3-2-4-8-21)19-26-23(30(35)24-9-5-6-10-28(24)44-18-17-39)15-16-25-29(26)33(42)37(31(25)40)22-13-11-20(36)12-14-22/h2-15,25-27,29-30,39H,16-19H2,1H3/t25-,26+,27-,29-,30+,35+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 702.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).