(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C24H20BrNO6 — CID 6663104

IUPAC(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C24H20BrNO6/c25-16-10-17(28)21-15(22(16)29)9-14-11(5-6-13-20(14)24(31)26-23(13)30)19(21)12-3-1-2-4-18(12)32-8-7-27/h1-5,10,13-14,19-20,27H,6-9H2,(H,26,30,31)/t13-,14+,19+,20-/m0/s1
InChIKeyODNBMXYHEBBCBV-SMHQJORMSA-N
MW498.33 g/mol
LogP2.11
Rot. Bonds4

About (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663104) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663104
Molecular FormulaC24H20BrNO6
Molecular Weight498.33 g/mol
Exact Mass497.05
IUPAC Name(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C24H20BrNO6/c25-16-10-17(28)21-15(22(16)29)9-14-11(5-6-13-20(14)24(31)26-23(13)30)19(21)12-3-1-2-4-18(12)32-8-7-27/h1-5,10,13-14,19-20,27H,6-9H2,(H,26,30,31)/t13-,14+,19+,20-/m0/s1
InChIKeyODNBMXYHEBBCBV-SMHQJORMSA-N
XLogP2.11
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663107
methyl 9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4228332
[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6663113
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662268
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664662
9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5147541
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664611
(3aS,6R,11aS,11bR)-2-tert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664614
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641768
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641769
2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4139665
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666182

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663104) is (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ODNBMXYHEBBCBV-SMHQJORMSA-N. The full InChI is InChI=1S/C24H20BrNO6/c25-16-10-17(28)21-15(22(16)29)9-14-11(5-6-13-20(14)24(31)26-23(13)30)19(21)12-3-1-2-4-18(12)32-8-7-27/h1-5,10,13-14,19-20,27H,6-9H2,(H,26,30,31)/t13-,14+,19+,20-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 498.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).