[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

C39H41BFNO8Si — CID 23975025

IUPAC[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
SMILESCC(C)(C)[Si](OC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H41BFNO8Si/c1-38(2,3)51(28-13-6-4-7-14-28,29-15-8-5-9-16-29)49-23-25-20-30-35(37(45)42(36(30)44)27-12-10-11-26(21-27)40(47)48)31-22-34(50-39(25,31)46)24-17-18-33(43)32(41)19-24/h4-19,21,25,30-31,34-35,43,46-48H,20,22-23H2,1-3H3/t25-,30+,31+,34+,35+,39-/m1/s1
InChIKeyHAQISHKWZSHNAY-RMUDOZFBSA-N
MW709.65 g/mol
LogP3.38
Rot. Bonds8

About [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 23975025) has the molecular formula C39H41BFNO8Si and a molecular weight of 709.65 g/mol. Its IUPAC name is [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID23975025
Molecular FormulaC39H41BFNO8Si
Molecular Weight709.65 g/mol
Exact Mass709.27
IUPAC Name[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
SMILESCC(C)(C)[Si](OC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H41BFNO8Si/c1-38(2,3)51(28-13-6-4-7-14-28,29-15-8-5-9-16-29)49-23-25-20-30-35(37(45)42(36(30)44)27-12-10-11-26(21-27)40(47)48)31-22-34(50-39(25,31)46)24-17-18-33(43)32(41)19-24/h4-19,21,25,30-31,34-35,43,46-48H,20,22-23H2,1-3H3/t25-,30+,31+,34+,35+,39-/m1/s1
InChIKeyHAQISHKWZSHNAY-RMUDOZFBSA-N
XLogP3.38
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.65
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23946967
[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23975016
[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23776990
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23890996
[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23919026
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23975038
methyl (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23863163
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23834845
[3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23919022
(3aS,5R,5aS,7S,8aS,8bR)-2-[3,5-bis(trifluoromethyl)phenyl]-5a-hydroxy-7-(4-hydroxyphenyl)-5-(methoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23863129
methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23919017
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776999

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (CID 23975025) is [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is CC(C)(C)[Si](OC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is HAQISHKWZSHNAY-RMUDOZFBSA-N. The full InChI is InChI=1S/C39H41BFNO8Si/c1-38(2,3)51(28-13-6-4-7-14-28,29-15-8-5-9-16-29)49-23-25-20-30-35(37(45)42(36(30)44)27-12-10-11-26(21-27)40(47)48)31-22-34(50-39(25,31)46)24-17-18-33(43)32(41)19-24/h4-19,21,25,30-31,34-35,43,46-48H,20,22-23H2,1-3H3/t25-,30+,31+,34+,35+,39-/m1/s1.
What are the key properties of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 709.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23975025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).