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

C33H32BNO6 — CID 23805651

IUPAC[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
SMILESCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H32BNO6/c1-20-16-26-31(33(38)35(32(26)37)25-12-7-11-24(18-25)34(39)40)27-19-41-29(30(20)27)15-14-22(21-8-3-2-4-9-21)17-23-10-5-6-13-28(23)36/h2-13,17-18,26-27,29,31,36,39-40H,14-16,19H2,1H3/b22-17-/t26-,27+,29-,31-/m1/s1
InChIKeyGFNDEWXXCFLRJA-NKPHHADFSA-N
MW549.43 g/mol
LogP3.93
Rot. Bonds7

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

[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 23805651) has the molecular formula C33H32BNO6 and a molecular weight of 549.43 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-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)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
PubChem CID23805651
Molecular FormulaC33H32BNO6
Molecular Weight549.43 g/mol
Exact Mass549.23
IUPAC Name[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
SMILESCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H32BNO6/c1-20-16-26-31(33(38)35(32(26)37)25-12-7-11-24(18-25)34(39)40)27-19-41-29(30(20)27)15-14-22(21-8-3-2-4-9-21)17-23-10-5-6-13-28(23)36/h2-13,17-18,26-27,29,31,36,39-40H,14-16,19H2,1H3/b22-17-/t26-,27+,29-,31-/m1/s1
InChIKeyGFNDEWXXCFLRJA-NKPHHADFSA-N
XLogP3.93
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23974794
[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
[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23974598
[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918582
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 135775602
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834411
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 135760144
(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890587
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918622
[3-[(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918713
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834591
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23946159

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-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)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 23805651) is [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-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)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-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)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is CC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)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)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The InChIKey is GFNDEWXXCFLRJA-NKPHHADFSA-N. The full InChI is InChI=1S/C33H32BNO6/c1-20-16-26-31(33(38)35(32(26)37)25-12-7-11-24(18-25)34(39)40)27-19-41-29(30(20)27)15-14-22(21-8-3-2-4-9-21)17-23-10-5-6-13-28(23)36/h2-13,17-18,26-27,29,31,36,39-40H,14-16,19H2,1H3/b22-17-/t26-,27+,29-,31-/m1/s1.
What are the key properties of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 549.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 23805651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).