(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

C31H29BrCl2N2O7 — CID 6647363

IUPAC(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
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(OCCO)cc2)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C31H29BrCl2N2O7/c32-16-36-28(41)30(33)15-23-21(25(31(30,34)29(36)42)18-3-7-20(8-4-18)43-14-13-37)9-10-22-24(23)27(40)35(26(22)39)12-11-17-1-5-19(38)6-2-17/h1-9,22-25,37-38H,10-16H2/t22-,23+,24-,25-,30+,31-/m0/s1
InChIKeyBKKQYZTWAKGHOB-DABZIEDPSA-N
MW692.39 g/mol
LogP3.72
Rot. Bonds8

About (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

(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 (PubChem CID 6647363) has the molecular formula C31H29BrCl2N2O7 and a molecular weight of 692.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6647363
Molecular FormulaC31H29BrCl2N2O7
Molecular Weight692.39 g/mol
Exact Mass690.05
IUPAC Name(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
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(OCCO)cc2)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C31H29BrCl2N2O7/c32-16-36-28(41)30(33)15-23-21(25(31(30,34)29(36)42)18-3-7-20(8-4-18)43-14-13-37)9-10-22-24(23)27(40)35(26(22)39)12-11-17-1-5-19(38)6-2-17/h1-9,22-25,37-38H,10-16H2/t22-,23+,24-,25-,30+,31-/m0/s1
InChIKeyBKKQYZTWAKGHOB-DABZIEDPSA-N
XLogP3.72
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(OCCO)cc2)C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is BKKQYZTWAKGHOB-DABZIEDPSA-N. The full InChI is InChI=1S/C31H29BrCl2N2O7/c32-16-36-28(41)30(33)15-23-21(25(31(30,34)29(36)42)18-3-7-20(8-4-18)43-14-13-37)9-10-22-24(23)27(40)35(26(22)39)12-11-17-1-5-19(38)6-2-17/h1-9,22-25,37-38H,10-16H2/t22-,23+,24-,25-,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 692.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6647363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).