[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

C24H24B2INO9 — CID 23974976

IUPAC[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
SMILESCOc1cc([C@@H]2C[C@@H]3C(=C(CO)C[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]43)B(O)O2)cc(I)c1O
InChIInChI=1S/C24H24B2INO9/c1-36-19-7-11(6-17(27)22(19)30)18-9-15-20-16(5-12(10-29)21(15)26(35)37-18)23(31)28(24(20)32)14-4-2-3-13(8-14)25(33)34/h2-4,6-8,15-16,18,20,29-30,33-35H,5,9-10H2,1H3/t15-,16-,18-,20+/m0/s1
InChIKeyYQRADMONWKUWKQ-ZTTFOMCMSA-N
MW618.98 g/mol
LogP0.28
Rot. Bonds5

About [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

[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 (PubChem CID 23974976) has the molecular formula C24H24B2INO9 and a molecular weight of 618.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23974976
Molecular FormulaC24H24B2INO9
Molecular Weight618.98 g/mol
Exact Mass619.07
IUPAC Name[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
SMILESCOc1cc([C@@H]2C[C@@H]3C(=C(CO)C[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]43)B(O)O2)cc(I)c1O
InChIInChI=1S/C24H24B2INO9/c1-36-19-7-11(6-17(27)22(19)30)18-9-15-20-16(5-12(10-29)21(15)26(35)37-18)23(31)28(24(20)32)14-4-2-3-13(8-14)25(33)34/h2-4,6-8,15-16,18,20,29-30,33-35H,5,9-10H2,1H3/t15-,16-,18-,20+/m0/s1
InChIKeyYQRADMONWKUWKQ-ZTTFOMCMSA-N
XLogP0.28
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.98
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806021
(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
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(hydroxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23862932
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(methoxymethyl)-2-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23863115
(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
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23890161
(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
[3-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 135671053
(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
(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
[3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4056745

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc([C@@H]2C[C@@H]3C(=C(CO)C[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]43)B(O)O2)cc(I)c1O.
What is the InChIKey of [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?
The InChIKey is YQRADMONWKUWKQ-ZTTFOMCMSA-N. The full InChI is InChI=1S/C24H24B2INO9/c1-36-19-7-11(6-17(27)22(19)30)18-9-15-20-16(5-12(10-29)21(15)26(35)37-18)23(31)28(24(20)32)14-4-2-3-13(8-14)25(33)34/h2-4,6-8,15-16,18,20,29-30,33-35H,5,9-10H2,1H3/t15-,16-,18-,20+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 618.98 g/mol, XLogP of 0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23974976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).