(3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C45H44BFN2O6Si — CID 23918980

IUPAC(3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCC(C)(C)[Si](OCC1=C2B(O)O[C@H](c3ccc(O)c(F)c3)C[C@H]2[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H44BFN2O6Si/c1-45(2,3)56(34-15-9-5-10-16-34,35-17-11-6-12-18-35)54-28-30-25-37-41(36-27-40(55-46(53)42(30)36)29-19-24-39(50)38(47)26-29)44(52)49(43(37)51)33-22-20-32(21-23-33)48-31-13-7-4-8-14-31/h4-24,26,36-37,40-41,48,50,53H,25,27-28H2,1-3H3/t36-,37-,40-,41+/m0/s1
InChIKeyKZLGXHATEAHTEB-MMJREUGYSA-N
MW766.75 g/mol
LogP7.45
Rot. Bonds9

About (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23918980) has the molecular formula C45H44BFN2O6Si and a molecular weight of 766.75 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23918980
Molecular FormulaC45H44BFN2O6Si
Molecular Weight766.75 g/mol
Exact Mass766.30
IUPAC Name(3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCC(C)(C)[Si](OCC1=C2B(O)O[C@H](c3ccc(O)c(F)c3)C[C@H]2[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H44BFN2O6Si/c1-45(2,3)56(34-15-9-5-10-16-34,35-17-11-6-12-18-35)54-28-30-25-37-41(36-27-40(55-46(53)42(30)36)29-19-24-39(50)38(47)26-29)44(52)49(43(37)51)33-22-20-32(21-23-33)48-31-13-7-4-8-14-31/h4-24,26,36-37,40-41,48,50,53H,25,27-28H2,1-3H3/t36-,37-,40-,41+/m0/s1
InChIKeyKZLGXHATEAHTEB-MMJREUGYSA-N
XLogP7.45
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23974951
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23889973
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805594
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805161
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569297
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974284
(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747751
[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
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946559
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-5-methyl-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23918959
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23834775
(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747538

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23918980) is (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CC(C)(C)[Si](OCC1=C2B(O)O[C@H](c3ccc(O)c(F)c3)C[C@H]2[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is KZLGXHATEAHTEB-MMJREUGYSA-N. The full InChI is InChI=1S/C45H44BFN2O6Si/c1-45(2,3)56(34-15-9-5-10-16-34,35-17-11-6-12-18-35)54-28-30-25-37-41(36-27-40(55-46(53)42(30)36)29-19-24-39(50)38(47)26-29)44(52)49(43(37)51)33-22-20-32(21-23-33)48-31-13-7-4-8-14-31/h4-24,26,36-37,40-41,48,50,53H,25,27-28H2,1-3H3/t36-,37-,40-,41+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 766.75 g/mol, XLogP of 7.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-2-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23918980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).