(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C34H41BN2O6 — CID 23889935

IUPAC(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C34H41BN2O6/c1-22(17-23-8-10-27(39)11-9-23)7-12-30-31-25(21-38)18-28-32(29(31)19-35(42)43-30)34(41)37(33(28)40)26-13-15-36(16-14-26)20-24-5-3-2-4-6-24/h2-6,8-11,17,26,28-30,32,38-39,42H,7,12-16,18-21H2,1H3/b22-17+/t28-,29+,30-,32-/m1/s1
InChIKeySESOZAOLRHDMFM-NCMNKHEPSA-N
MW584.52 g/mol
LogP4.03
Rot. Bonds8

About (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23889935) has the molecular formula C34H41BN2O6 and a molecular weight of 584.52 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23889935
Molecular FormulaC34H41BN2O6
Molecular Weight584.52 g/mol
Exact Mass584.31
IUPAC Name(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C34H41BN2O6/c1-22(17-23-8-10-27(39)11-9-23)7-12-30-31-25(21-38)18-28-32(29(31)19-35(42)43-30)34(41)37(33(28)40)26-13-15-36(16-14-26)20-24-5-3-2-4-6-24/h2-6,8-11,17,26,28-30,32,38-39,42H,7,12-16,18-21H2,1H3/b22-17+/t28-,29+,30-,32-/m1/s1
InChIKeySESOZAOLRHDMFM-NCMNKHEPSA-N
XLogP4.03
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-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)-8-(1-benzylpiperidin-4-yl)-5-ethyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833896
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746846
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917969
(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)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918007
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23804986
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23945878
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862720
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23834023
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23862260
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135671064
(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23946124

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23889935) is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is C/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is SESOZAOLRHDMFM-NCMNKHEPSA-N. The full InChI is InChI=1S/C34H41BN2O6/c1-22(17-23-8-10-27(39)11-9-23)7-12-30-31-25(21-38)18-28-32(29(31)19-35(42)43-30)34(41)37(33(28)40)26-13-15-36(16-14-26)20-24-5-3-2-4-6-24/h2-6,8-11,17,26,28-30,32,38-39,42H,7,12-16,18-21H2,1H3/b22-17+/t28-,29+,30-,32-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 584.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23889935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).