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

C35H35BN2O8 — CID 23775952

IUPAC(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C35H35BN2O8/c1-2-22(17-23-9-6-7-14-30(23)39)15-16-31-32-24(21-45-27-12-4-3-5-13-27)18-28-33(29(32)20-36(42)46-31)35(41)37(34(28)40)25-10-8-11-26(19-25)38(43)44/h3-14,17,19,28-29,31,33,39,42H,2,15-16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1
InChIKeyYXEIAPYEZYPMBY-IPLZZHLMSA-N
MW622.48 g/mol
LogP5.95
Rot. Bonds10

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

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23775952) has the molecular formula C35H35BN2O8 and a molecular weight of 622.48 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23775952
Molecular FormulaC35H35BN2O8
Molecular Weight622.48 g/mol
Exact Mass622.25
IUPAC Name(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C35H35BN2O8/c1-2-22(17-23-9-6-7-14-30(23)39)15-16-31-32-24(21-45-27-12-4-3-5-13-27)18-28-33(29(32)20-36(42)46-31)35(41)37(34(28)40)25-10-8-11-26(19-25)38(43)44/h3-14,17,19,28-29,31,33,39,42H,2,15-16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1
InChIKeyYXEIAPYEZYPMBY-IPLZZHLMSA-N
XLogP5.95
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917970
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918599
(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)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776038
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890041
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23746791
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23834038
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862814
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-5-(methoxymethyl)-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974087
(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135832253
(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

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23775952) is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC/C(=C\c1ccccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is YXEIAPYEZYPMBY-IPLZZHLMSA-N. The full InChI is InChI=1S/C35H35BN2O8/c1-2-22(17-23-9-6-7-14-30(23)39)15-16-31-32-24(21-45-27-12-4-3-5-13-27)18-28-33(29(32)20-36(42)46-31)35(41)37(34(28)40)25-10-8-11-26(19-25)38(43)44/h3-14,17,19,28-29,31,33,39,42H,2,15-16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 622.48 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23775952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).