(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

C30H33BFNO5 — CID 23746917

IUPAC(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
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H33BFNO5/c1-3-18(14-19-10-12-25(34)24(32)15-19)11-13-26-27-20(4-2)16-22-28(23(27)17-31(37)38-26)30(36)33(29(22)35)21-8-6-5-7-9-21/h5-10,12,14-15,22-23,26,28,34,37H,3-4,11,13,16-17H2,1-2H3/b18-14+/t22-,23+,26-,28-/m1/s1
InChIKeyLXYWKVVTDVPRDG-BTFRTZSNSA-N
MW517.41 g/mol
LogP5.52
Rot. Bonds7

About (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

(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 (PubChem CID 23746917) has the molecular formula C30H33BFNO5 and a molecular weight of 517.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23746917
Molecular FormulaC30H33BFNO5
Molecular Weight517.41 g/mol
Exact Mass517.24
IUPAC Name(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
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H33BFNO5/c1-3-18(14-19-10-12-25(34)24(32)15-19)11-13-26-27-20(4-2)16-22-28(23(27)17-31(37)38-26)30(36)33(29(22)35)21-8-6-5-7-9-21/h5-10,12,14-15,22-23,26,28,34,37H,3-4,11,13,16-17H2,1-2H3/b18-14+/t22-,23+,26-,28-/m1/s1
InChIKeyLXYWKVVTDVPRDG-BTFRTZSNSA-N
XLogP5.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.52
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-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 with MolForge

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Related Compounds

(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974110
(4R,6aR,12aS,12bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23746725
(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)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776003
(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)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918124
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23946055
(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
[3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23862167
(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569283
methyl (4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23890109
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-7-phenyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974716

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is LXYWKVVTDVPRDG-BTFRTZSNSA-N. The full InChI is InChI=1S/C30H33BFNO5/c1-3-18(14-19-10-12-25(34)24(32)15-19)11-13-26-27-20(4-2)16-22-28(23(27)17-31(37)38-26)30(36)33(29(22)35)21-8-6-5-7-9-21/h5-10,12,14-15,22-23,26,28,34,37H,3-4,11,13,16-17H2,1-2H3/b18-14+/t22-,23+,26-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.41 g/mol, XLogP of 5.52, 7 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-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 is sourced from PubChem (CID 23746917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).