(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C33H33BBrF6NO5 — CID 23918155

IUPAC(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C33H33BBrF6NO5/c1-3-5-17(10-19-11-22(35)7-8-26(19)43)6-9-27-28-18(4-2)12-24-29(25(28)16-34(46)47-27)31(45)42(30(24)44)23-14-20(32(36,37)38)13-21(15-23)33(39,40)41/h7-8,10-11,13-15,24-25,27,29,43,46H,3-6,9,12,16H2,1-2H3/b17-10+/t24-,25+,27-,29-/m1/s1
InChIKeyMPHIYUCYRNBUAS-UKEVAVGGSA-N
MW728.33 g/mol
LogP8.57
Rot. Bonds8

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23918155) has the molecular formula C33H33BBrF6NO5 and a molecular weight of 728.33 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23918155
Molecular FormulaC33H33BBrF6NO5
Molecular Weight728.33 g/mol
Exact Mass727.15
IUPAC Name(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C33H33BBrF6NO5/c1-3-5-17(10-19-11-22(35)7-8-26(19)43)6-9-27-28-18(4-2)12-24-29(25(28)16-34(46)47-27)31(45)42(30(24)44)23-14-20(32(36,37)38)13-21(15-23)33(39,40)41/h7-8,10-11,13-15,24-25,27,29,43,46H,3-6,9,12,16H2,1-2H3/b17-10+/t24-,25+,27-,29-/m1/s1
InChIKeyMPHIYUCYRNBUAS-UKEVAVGGSA-N
XLogP8.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.33
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23918155) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is MPHIYUCYRNBUAS-UKEVAVGGSA-N. The full InChI is InChI=1S/C33H33BBrF6NO5/c1-3-5-17(10-19-11-22(35)7-8-26(19)43)6-9-27-28-18(4-2)12-24-29(25(28)16-34(46)47-27)31(45)42(30(24)44)23-14-20(32(36,37)38)13-21(15-23)33(39,40)41/h7-8,10-11,13-15,24-25,27,29,43,46H,3-6,9,12,16H2,1-2H3/b17-10+/t24-,25+,27-,29-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 728.33 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23918155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).