(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C28H29BClNO5 — CID 23918110

IUPAC(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C28H29BClNO5/c1-16-12-21-26(28(34)31(2)27(21)33)22-15-29(35)36-24(25(16)22)11-9-18(17-6-4-3-5-7-17)13-19-8-10-20(32)14-23(19)30/h3-8,10,13-14,21-22,24,26,32,35H,9,11-12,15H2,1-2H3/b18-13-/t21-,22+,24-,26-/m1/s1
InChIKeyZTXYWOBKNSHMOX-IQNOSSDMSA-N
MW505.81 g/mol
LogP4.81
Rot. Bonds5

About (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23918110) has the molecular formula C28H29BClNO5 and a molecular weight of 505.81 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23918110
Molecular FormulaC28H29BClNO5
Molecular Weight505.81 g/mol
Exact Mass505.18
IUPAC Name(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C28H29BClNO5/c1-16-12-21-26(28(34)31(2)27(21)33)22-15-29(35)36-24(25(16)22)11-9-18(17-6-4-3-5-7-17)13-19-8-10-20(32)14-23(19)30/h3-8,10,13-14,21-22,24,26,32,35H,9,11-12,15H2,1-2H3/b18-13-/t21-,22+,24-,26-/m1/s1
InChIKeyZTXYWOBKNSHMOX-IQNOSSDMSA-N
XLogP4.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.81
LogP ≤ 54.81
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-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-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833948
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-methyl-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23973991
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135832148
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135757588
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-methyl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23862238
6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23805129
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805143
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23890011
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833916
(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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776037
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-cyclohexyl-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670978

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23918110) is (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is ZTXYWOBKNSHMOX-IQNOSSDMSA-N. The full InChI is InChI=1S/C28H29BClNO5/c1-16-12-21-26(28(34)31(2)27(21)33)22-15-29(35)36-24(25(16)22)11-9-18(17-6-4-3-5-7-17)13-19-8-10-20(32)14-23(19)30/h3-8,10,13-14,21-22,24,26,32,35H,9,11-12,15H2,1-2H3/b18-13-/t21-,22+,24-,26-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 505.81 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23918110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).