(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

C35H36BNO5 — CID 23833916

IUPAC(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
SMILESCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H36BNO5/c1-21-18-28-32(35(40)37(34(28)39)27-12-8-5-9-13-27)29-20-36(41)42-30(31(21)29)15-14-26(25-10-6-4-7-11-25)19-24-16-22(2)33(38)23(3)17-24/h4-13,16-17,19,28-30,32,38,41H,14-15,18,20H2,1-3H3/b26-19-/t28-,29+,30-,32-/m1/s1
InChIKeyFEAJRXJHMQENQD-MTYCLEAGSA-N
MW561.49 g/mol
LogP6.35
Rot. Bonds6

About (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

(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 (PubChem CID 23833916) has the molecular formula C35H36BNO5 and a molecular weight of 561.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23833916
Molecular FormulaC35H36BNO5
Molecular Weight561.49 g/mol
Exact Mass561.27
IUPAC Name(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
SMILESCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H36BNO5/c1-21-18-28-32(35(40)37(34(28)39)27-12-8-5-9-13-27)29-20-36(41)42-30(31(21)29)15-14-26(25-10-6-4-7-11-25)19-24-16-22(2)33(38)23(3)17-24/h4-13,16-17,19,28-30,32,38,41H,14-15,18,20H2,1-3H3/b26-19-/t28-,29+,30-,32-/m1/s1
InChIKeyFEAJRXJHMQENQD-MTYCLEAGSA-N
XLogP6.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 56.35
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)-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 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)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890068
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23946004
(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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833922
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(hydroxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23746869
(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)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135779560
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 135744864
(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
(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
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23862183
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23946159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)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)-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?
The InChIKey is FEAJRXJHMQENQD-MTYCLEAGSA-N. The full InChI is InChI=1S/C35H36BNO5/c1-21-18-28-32(35(40)37(34(28)39)27-12-8-5-9-13-27)29-20-36(41)42-30(31(21)29)15-14-26(25-10-6-4-7-11-25)19-24-16-22(2)33(38)23(3)17-24/h4-13,16-17,19,28-30,32,38,41H,14-15,18,20H2,1-3H3/b26-19-/t28-,29+,30-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.49 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23833916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).