[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

C33H33BN2O6 — CID 135799144

IUPAC[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H33BN2O6/c1-2-20-17-25-31(33(39)36(32(25)38)24-10-7-9-23(18-24)34(40)41)26-19-42-29(30(20)26)14-13-21(27-11-5-6-15-35-27)16-22-8-3-4-12-28(22)37/h3-12,15-16,18,25-26,29,31,37,40-41H,2,13-14,17,19H2,1H3/b21-16-/t25-,26+,29-,31-/m1/s1
InChIKeyGRUZVXFJETWRPB-AIHXPUMQSA-N
MW564.45 g/mol
LogP3.72
Rot. Bonds8

About [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 135799144) has the molecular formula C33H33BN2O6 and a molecular weight of 564.45 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
PubChem CID135799144
Molecular FormulaC33H33BN2O6
Molecular Weight564.45 g/mol
Exact Mass564.24
IUPAC Name[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H33BN2O6/c1-2-20-17-25-31(33(39)36(32(25)38)24-10-7-9-23(18-24)34(40)41)26-19-42-29(30(20)26)14-13-21(27-11-5-6-15-35-27)16-22-8-3-4-12-28(22)37/h3-12,15-16,18,25-26,29,31,37,40-41H,2,13-14,17,19H2,1H3/b21-16-/t25-,26+,29-,31-/m1/s1
InChIKeyGRUZVXFJETWRPB-AIHXPUMQSA-N
XLogP3.72
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.45
LogP ≤ 53.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 135799144) is [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is CCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.
What is the InChIKey of [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The InChIKey is GRUZVXFJETWRPB-AIHXPUMQSA-N. The full InChI is InChI=1S/C33H33BN2O6/c1-2-20-17-25-31(33(39)36(32(25)38)24-10-7-9-23(18-24)34(40)41)26-19-42-29(30(20)26)14-13-21(27-11-5-6-15-35-27)16-22-8-3-4-12-28(22)37/h3-12,15-16,18,25-26,29,31,37,40-41H,2,13-14,17,19H2,1H3/b21-16-/t25-,26+,29-,31-/m1/s1.
What are the key properties of [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 564.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 135799144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).