[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

C49H49BClNO7Si — CID 23918713

IUPAC[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
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H49BClNO7Si/c1-49(2,3)60(39-18-9-5-10-19-39,40-20-11-6-12-21-40)59-30-35-27-41-46(48(55)52(47(41)54)37-17-13-16-36(28-37)50(56)57)42-31-58-44(45(35)42)25-23-33(32-14-7-4-8-15-32)26-34-22-24-38(53)29-43(34)51/h4-22,24,26,28-29,41-42,44,46,53,56-57H,23,25,27,30-31H2,1-3H3/b33-26-/t41-,42+,44-,46-/m1/s1
InChIKeyVESWEPXUDWITMT-KMLGBRDESA-N
MW838.28 g/mol
LogP7.14
Rot. Bonds12

About [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

[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 (PubChem CID 23918713) has the molecular formula C49H49BClNO7Si and a molecular weight of 838.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23918713
Molecular FormulaC49H49BClNO7Si
Molecular Weight838.28 g/mol
Exact Mass837.31
IUPAC Name[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
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H49BClNO7Si/c1-49(2,3)60(39-18-9-5-10-19-39,40-20-11-6-12-21-40)59-30-35-27-41-46(48(55)52(47(41)54)37-17-13-16-36(28-37)50(56)57)42-31-58-44(45(35)42)25-23-33(32-14-7-4-8-15-32)26-34-22-24-38(53)29-43(34)51/h4-22,24,26,28-29,41-42,44,46,53,56-57H,23,25,27,30-31H2,1-3H3/b33-26-/t41-,42+,44-,46-/m1/s1
InChIKeyVESWEPXUDWITMT-KMLGBRDESA-N
XLogP7.14
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.28
LogP ≤ 57.14
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is VESWEPXUDWITMT-KMLGBRDESA-N. The full InChI is InChI=1S/C49H49BClNO7Si/c1-49(2,3)60(39-18-9-5-10-19-39,40-20-11-6-12-21-40)59-30-35-27-41-46(48(55)52(47(41)54)37-17-13-16-36(28-37)50(56)57)42-31-58-44(45(35)42)25-23-33(32-14-7-4-8-15-32)26-34-22-24-38(53)29-43(34)51/h4-22,24,26,28-29,41-42,44,46,53,56-57H,23,25,27,30-31H2,1-3H3/b33-26-/t41-,42+,44-,46-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 838.28 g/mol, XLogP of 7.14, 12 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-[[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 is sourced from PubChem (CID 23918713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).