(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C25H24Br2Cl2N2O6 — CID 6646132

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2cc(Br)c(O)c(OC)c2)C1=O
InChIInChI=1S/C25H24Br2Cl2N2O6/c1-3-6-30-20(33)13-5-4-12-14(17(13)21(30)34)9-24(28)22(35)31(10-26)23(36)25(24,29)18(12)11-7-15(27)19(32)16(8-11)37-2/h4,7-8,13-14,17-18,32H,3,5-6,9-10H2,1-2H3/t13-,14+,17-,18-,24+,25-/m0/s1
InChIKeyCCJAWRMPLKDODT-IGFHSLLUSA-N
MW679.19 g/mol
LogP4.28
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6646132) has the molecular formula C25H24Br2Cl2N2O6 and a molecular weight of 679.19 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6646132
Molecular FormulaC25H24Br2Cl2N2O6
Molecular Weight679.19 g/mol
Exact Mass675.94
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2cc(Br)c(O)c(OC)c2)C1=O
InChIInChI=1S/C25H24Br2Cl2N2O6/c1-3-6-30-20(33)13-5-4-12-14(17(13)21(30)34)9-24(28)22(35)31(10-26)23(36)25(24,29)18(12)11-7-15(27)19(32)16(8-11)37-2/h4,7-8,13-14,17-18,32H,3,5-6,9-10H2,1-2H3/t13-,14+,17-,18-,24+,25-/m0/s1
InChIKeyCCJAWRMPLKDODT-IGFHSLLUSA-N
XLogP4.28
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645979
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646143
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646322
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6643424
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5081981
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6646314
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642484
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676493
8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4068635
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 6646311
3-[8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4066635
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646286

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6646132) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2cc(Br)c(O)c(OC)c2)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is CCJAWRMPLKDODT-IGFHSLLUSA-N. The full InChI is InChI=1S/C25H24Br2Cl2N2O6/c1-3-6-30-20(33)13-5-4-12-14(17(13)21(30)34)9-24(28)22(35)31(10-26)23(36)25(24,29)18(12)11-7-15(27)19(32)16(8-11)37-2/h4,7-8,13-14,17-18,32H,3,5-6,9-10H2,1-2H3/t13-,14+,17-,18-,24+,25-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 679.19 g/mol, XLogP of 4.28, 5 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-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6646132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).