(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H23BrCl2N2O5 — CID 6644613

IUPAC(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H23BrCl2N2O5/c29-14-33-25(37)27(30)12-20-18(22(28(27,31)26(33)38)16-6-8-17(34)9-7-16)10-11-19-21(20)24(36)32(23(19)35)13-15-4-2-1-3-5-15/h1-10,19-22,34H,11-14H2/t19-,20+,21-,22-,27+,28-/m0/s1
InChIKeyUQBNDBXKXLICIE-GVAJDMOFSA-N
MW618.31 g/mol
LogP4.30
Rot. Bonds4

About (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644613) has the molecular formula C28H23BrCl2N2O5 and a molecular weight of 618.31 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6644613
Molecular FormulaC28H23BrCl2N2O5
Molecular Weight618.31 g/mol
Exact Mass616.02
IUPAC Name(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H23BrCl2N2O5/c29-14-33-25(37)27(30)12-20-18(22(28(27,31)26(33)38)16-6-8-17(34)9-7-16)10-11-19-21(20)24(36)32(23(19)35)13-15-4-2-1-3-5-15/h1-10,19-22,34H,11-14H2/t19-,20+,21-,22-,27+,28-/m0/s1
InChIKeyUQBNDBXKXLICIE-GVAJDMOFSA-N
XLogP4.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168296
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644625
2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3549939
2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3345912
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647653
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647363
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644003
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6642057
8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5151154
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647347
8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5107386
8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3271935

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644613) is (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is UQBNDBXKXLICIE-GVAJDMOFSA-N. The full InChI is InChI=1S/C28H23BrCl2N2O5/c29-14-33-25(37)27(30)12-20-18(22(28(27,31)26(33)38)16-6-8-17(34)9-7-16)10-11-19-21(20)24(36)32(23(19)35)13-15-4-2-1-3-5-15/h1-10,19-22,34H,11-14H2/t19-,20+,21-,22-,27+,28-/m0/s1.
What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 618.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).