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

C31H36BNO5 — CID 23833841

IUPAC(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C31H36BNO5/c1-3-10-20(17-22-11-8-9-14-26(22)34)15-16-27-28-21(4-2)18-24-29(25(28)19-32(37)38-27)31(36)33(30(24)35)23-12-6-5-7-13-23/h5-9,11-14,17,24-25,27,29,34,37H,3-4,10,15-16,18-19H2,1-2H3/b20-17+/t24-,25+,27-,29-/m1/s1
InChIKeyKFQMBRGQVYYDLT-WIZABOJWSA-N
MW513.44 g/mol
LogP5.77
Rot. Bonds8

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

(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23833841) has the molecular formula C31H36BNO5 and a molecular weight of 513.44 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23833841
Molecular FormulaC31H36BNO5
Molecular Weight513.44 g/mol
Exact Mass513.27
IUPAC Name(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C31H36BNO5/c1-3-10-20(17-22-11-8-9-14-26(22)34)15-16-27-28-21(4-2)18-24-29(25(28)19-32(37)38-27)31(36)33(30(24)35)23-12-6-5-7-13-23/h5-9,11-14,17,24-25,27,29,34,37H,3-4,10,15-16,18-19H2,1-2H3/b20-17+/t24-,25+,27-,29-/m1/s1
InChIKeyKFQMBRGQVYYDLT-WIZABOJWSA-N
XLogP5.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.77
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'}

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

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Related Compounds

[3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23862366
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-5-ethyl-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890089
(4R,6aR,9aS,9bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746917
(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
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974024
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918005
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833833
6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23862229
(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135787219
methyl (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23862410
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918130
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890192

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23833841) is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is KFQMBRGQVYYDLT-WIZABOJWSA-N. The full InChI is InChI=1S/C31H36BNO5/c1-3-10-20(17-22-11-8-9-14-26(22)34)15-16-27-28-21(4-2)18-24-29(25(28)19-32(37)38-27)31(36)33(30(24)35)23-12-6-5-7-13-23/h5-9,11-14,17,24-25,27,29,34,37H,3-4,10,15-16,18-19H2,1-2H3/b20-17+/t24-,25+,27-,29-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 513.44 g/mol, XLogP of 5.77, 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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23833841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).