(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

C25H24BIN2O8 — CID 23747767

IUPAC(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
SMILESCCC1=C2B(O)O[C@H](c3cc(I)c(O)c(OC)c3)C[C@H]2[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2C1
InChIInChI=1S/C25H24BIN2O8/c1-3-12-7-17-21(25(32)28(24(17)31)14-5-4-6-15(10-14)29(34)35)16-11-19(37-26(33)22(12)16)13-8-18(27)23(30)20(9-13)36-2/h4-6,8-10,16-17,19,21,30,33H,3,7,11H2,1-2H3/t16-,17-,19-,21+/m0/s1
InChIKeyNSFARXWQHXAZKV-MEZWHVQBSA-N
MW618.19 g/mol
LogP3.93
Rot. Bonds5

About (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

(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 (PubChem CID 23747767) has the molecular formula C25H24BIN2O8 and a molecular weight of 618.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23747767
Molecular FormulaC25H24BIN2O8
Molecular Weight618.19 g/mol
Exact Mass618.07
IUPAC Name(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
SMILESCCC1=C2B(O)O[C@H](c3cc(I)c(O)c(OC)c3)C[C@H]2[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2C1
InChIInChI=1S/C25H24BIN2O8/c1-3-12-7-17-21(25(32)28(24(17)31)14-5-4-6-15(10-14)29(34)35)16-11-19(37-26(33)22(12)16)13-8-18(27)23(30)20(9-13)36-2/h4-6,8-10,16-17,19,21,30,33H,3,7,11H2,1-2H3/t16-,17-,19-,21+/m0/s1
InChIKeyNSFARXWQHXAZKV-MEZWHVQBSA-N
XLogP3.93
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.19
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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
[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)-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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638833
(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
(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862929
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805518
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23834038
(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
6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4077623
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=C2B(O)O[C@H](c3cc(I)c(O)c(OC)c3)C[C@H]2[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is NSFARXWQHXAZKV-MEZWHVQBSA-N. The full InChI is InChI=1S/C25H24BIN2O8/c1-3-12-7-17-21(25(32)28(24(17)31)14-5-4-6-15(10-14)29(34)35)16-11-19(37-26(33)22(12)16)13-8-18(27)23(30)20(9-13)36-2/h4-6,8-10,16-17,19,21,30,33H,3,7,11H2,1-2H3/t16-,17-,19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.19 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23747767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).