[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

C44H34BNO7 — CID 6661669

IUPAC[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3c(O)ccc4ccccc34)C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C44H34BNO7/c47-36-21-18-26-12-7-8-17-30(26)39(36)40-31-19-20-32-38(43(51)46(42(32)50)29-16-9-15-28(22-29)45(52)53)34(31)23-35-41(49)33(25-10-3-1-4-11-25)24-37(48)44(35,40)27-13-5-2-6-14-27/h1-19,21-22,24,32,34-35,38,40,47,52-53H,20,23H2/t32-,34+,35-,38-,40+,44-/m0/s1
InChIKeyRJHOPEISRMZYCW-ONMUATINSA-N
MW699.57 g/mol
LogP5.25
Rot. Bonds5

About [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6661669) has the molecular formula C44H34BNO7 and a molecular weight of 699.57 g/mol. Its IUPAC name is [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID6661669
Molecular FormulaC44H34BNO7
Molecular Weight699.57 g/mol
Exact Mass699.24
IUPAC Name[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3c(O)ccc4ccccc34)C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C44H34BNO7/c47-36-21-18-26-12-7-8-17-30(26)39(36)40-31-19-20-32-38(43(51)46(42(32)50)29-16-9-15-28(22-29)45(52)53)34(31)23-35-41(49)33(25-10-3-1-4-11-25)24-37(48)44(35,40)27-13-5-2-6-14-27/h1-19,21-22,24,32,34-35,38,40,47,52-53H,20,23H2/t32-,34+,35-,38-,40+,44-/m0/s1
InChIKeyRJHOPEISRMZYCW-ONMUATINSA-N
XLogP5.25
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.57
LogP ≤ 55.25
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'}

Analyze [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661707
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6660301
[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 3486828
[3-[6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 5065120
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6661709
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659845
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6661665
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661693
6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660955
2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3686120
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660805

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (CID 6661669) is [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3c(O)ccc4ccccc34)C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.
What is the InChIKey of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is RJHOPEISRMZYCW-ONMUATINSA-N. The full InChI is InChI=1S/C44H34BNO7/c47-36-21-18-26-12-7-8-17-30(26)39(36)40-31-19-20-32-38(43(51)46(42(32)50)29-16-9-15-28(22-29)45(52)53)34(31)23-35-41(49)33(25-10-3-1-4-11-25)24-37(48)44(35,40)27-13-5-2-6-14-27/h1-19,21-22,24,32,34-35,38,40,47,52-53H,20,23H2/t32-,34+,35-,38-,40+,44-/m0/s1.
What are the key properties of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 699.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6661669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).