(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

C25H26BNO5 — CID 23918959

IUPAC(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
SMILESCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C25H26BNO5/c1-13-11-19-21(25(30)27(24(19)29)17-7-5-4-6-8-17)18-12-20(32-26(31)22(13)18)16-9-14(2)23(28)15(3)10-16/h4-10,18-21,28,31H,11-12H2,1-3H3/t18-,19-,20-,21+/m0/s1
InChIKeyBOEWONXOCHAEHX-XSDIEEQYSA-N
MW431.30 g/mol
LogP3.63
Rot. Bonds2

About (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

(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 (PubChem CID 23918959) has the molecular formula C25H26BNO5 and a molecular weight of 431.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23918959
Molecular FormulaC25H26BNO5
Molecular Weight431.30 g/mol
Exact Mass431.19
IUPAC Name(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
SMILESCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C25H26BNO5/c1-13-11-19-21(25(30)27(24(19)29)17-7-5-4-6-8-17)18-12-20(32-26(31)22(13)18)16-9-14(2)23(28)15(3)10-16/h4-10,18-21,28,31H,11-12H2,1-3H3/t18-,19-,20-,21+/m0/s1
InChIKeyBOEWONXOCHAEHX-XSDIEEQYSA-N
XLogP3.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-5-(methoxymethyl)-2-(3-nitrophenyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946898
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747718
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946892
[3-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(hydroxymethyl)-1,3-dioxo-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]phenyl]boronic acid
CID 23974976
(3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23834809
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747767
6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid
CID 23834793
(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)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833916
(3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23863075
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658105
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is BOEWONXOCHAEHX-XSDIEEQYSA-N. The full InChI is InChI=1S/C25H26BNO5/c1-13-11-19-21(25(30)27(24(19)29)17-7-5-4-6-8-17)18-12-20(32-26(31)22(13)18)16-9-14(2)23(28)15(3)10-16/h4-10,18-21,28,31H,11-12H2,1-3H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23918959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).