(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

C37H47BN2O6 — CID 23746846

IUPAC(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
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C37H47BN2O6/c1-23(16-27-17-24(2)35(41)25(3)18-27)10-11-32-33-28(22-45-4)19-30-34(31(33)20-38(44)46-32)37(43)40(36(30)42)29-12-14-39(15-13-29)21-26-8-6-5-7-9-26/h5-9,16-18,29-32,34,41,44H,10-15,19-22H2,1-4H3/b23-16+/t30-,31+,32-,34-/m1/s1
InChIKeyFHLKQTHRFKSBRY-CZHKFRMWSA-N
MW626.60 g/mol
LogP5.30
Rot. Bonds9

About (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

(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 (PubChem CID 23746846) has the molecular formula C37H47BN2O6 and a molecular weight of 626.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23746846
Molecular FormulaC37H47BN2O6
Molecular Weight626.60 g/mol
Exact Mass626.35
IUPAC Name(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
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C37H47BN2O6/c1-23(16-27-17-24(2)35(41)25(3)18-27)10-11-32-33-28(22-45-4)19-30-34(31(33)20-38(44)46-32)37(43)40(36(30)42)29-12-14-39(15-13-29)21-26-8-6-5-7-9-26/h5-9,16-18,29-32,34,41,44H,10-15,19-22H2,1-4H3/b23-16+/t30-,31+,32-,34-/m1/s1
InChIKeyFHLKQTHRFKSBRY-CZHKFRMWSA-N
XLogP5.30
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is FHLKQTHRFKSBRY-CZHKFRMWSA-N. The full InChI is InChI=1S/C37H47BN2O6/c1-23(16-27-17-24(2)35(41)25(3)18-27)10-11-32-33-28(22-45-4)19-30-34(31(33)20-38(44)46-32)37(43)40(36(30)42)29-12-14-39(15-13-29)21-26-8-6-5-7-9-26/h5-9,16-18,29-32,34,41,44H,10-15,19-22H2,1-4H3/b23-16+/t30-,31+,32-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.60 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 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-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 is sourced from PubChem (CID 23746846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).