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

C32H31BN2O6 — CID 23805002

IUPAC(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4cccc(O)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1c1ccccc1
InChIInChI=1S/C32H31BN2O6/c36-19-22-17-25-30(32(39)35(31(25)38)23-8-2-1-3-9-23)26-18-33(40)41-28(29(22)26)13-12-21(27-11-4-5-14-34-27)15-20-7-6-10-24(37)16-20/h1-11,14-16,25-26,28,30,36-37,40H,12-13,17-19H2/b21-15-/t25-,26+,28-,30-/m1/s1
InChIKeyAEYXMVCBCBRVRR-OMAOEOLXSA-N
MW550.42 g/mol
LogP4.10
Rot. Bonds7

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

(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23805002) has the molecular formula C32H31BN2O6 and a molecular weight of 550.42 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-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-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23805002
Molecular FormulaC32H31BN2O6
Molecular Weight550.42 g/mol
Exact Mass550.23
IUPAC Name(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4cccc(O)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1c1ccccc1
InChIInChI=1S/C32H31BN2O6/c36-19-22-17-25-30(32(39)35(31(25)38)23-8-2-1-3-9-23)26-18-33(40)41-28(29(22)26)13-12-21(27-11-4-5-14-34-27)15-20-7-6-10-24(37)16-20/h1-11,14-16,25-26,28,30,36-37,40H,12-13,17-19H2/b21-15-/t25-,26+,28-,30-/m1/s1
InChIKeyAEYXMVCBCBRVRR-OMAOEOLXSA-N
XLogP4.10
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 54.10
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)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-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)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-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-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23805002) is (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-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-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-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-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4cccc(O)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1c1ccccc1.
What is the InChIKey of (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is AEYXMVCBCBRVRR-OMAOEOLXSA-N. The full InChI is InChI=1S/C32H31BN2O6/c36-19-22-17-25-30(32(39)35(31(25)38)23-8-2-1-3-9-23)26-18-33(40)41-28(29(22)26)13-12-21(27-11-4-5-14-34-27)15-20-7-6-10-24(37)16-20/h1-11,14-16,25-26,28,30,36-37,40H,12-13,17-19H2/b21-15-/t25-,26+,28-,30-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 550.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23805002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).