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

C31H30BFN2O6S — CID 135757594

IUPAC(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1Cc1cccs1
InChIInChI=1S/C31H30BFN2O6S/c33-24-13-18(6-8-26(24)37)12-19(25-5-1-2-10-34-25)7-9-27-28-20(17-36)14-22-29(23(28)15-32(40)41-27)31(39)35(30(22)38)16-21-4-3-11-42-21/h1-6,8,10-13,22-23,27,29,36-37,40H,7,9,14-17H2/b19-12-/t22-,23+,27-,29-/m1/s1
InChIKeyNZWXRSMDBQJMEB-UOOOEHOVSA-N
MW588.47 g/mol
LogP4.30
Rot. Bonds8

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

(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135757594) has the molecular formula C31H30BFN2O6S and a molecular weight of 588.47 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID135757594
Molecular FormulaC31H30BFN2O6S
Molecular Weight588.47 g/mol
Exact Mass588.19
IUPAC Name(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1Cc1cccs1
InChIInChI=1S/C31H30BFN2O6S/c33-24-13-18(6-8-26(24)37)12-19(25-5-1-2-10-34-25)7-9-27-28-20(17-36)14-22-29(23(28)15-32(40)41-27)31(39)35(30(22)38)16-21-4-3-11-42-21/h1-6,8,10-13,22-23,27,29,36-37,40H,7,9,14-17H2/b19-12-/t22-,23+,27-,29-/m1/s1
InChIKeyNZWXRSMDBQJMEB-UOOOEHOVSA-N
XLogP4.30
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.47
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135757594) is (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-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/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1Cc1cccs1.
What is the InChIKey of (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is NZWXRSMDBQJMEB-UOOOEHOVSA-N. The full InChI is InChI=1S/C31H30BFN2O6S/c33-24-13-18(6-8-26(24)37)12-19(25-5-1-2-10-34-25)7-9-27-28-20(17-36)14-22-29(23(28)15-32(40)41-27)31(39)35(30(22)38)16-21-4-3-11-42-21/h1-6,8,10-13,22-23,27,29,36-37,40H,7,9,14-17H2/b19-12-/t22-,23+,27-,29-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 588.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135757594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).