(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

C32H25BF6INO7 — CID 23834809

IUPAC(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
SMILESCOc1cc([C@@H]2C[C@@H]3C(=C(COc4ccccc4)C[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]43)B(O)O2)cc(I)c1O
InChIInChI=1S/C32H25BF6INO7/c1-46-25-9-15(8-23(40)28(25)42)24-13-21-26-22(7-16(27(21)33(45)48-24)14-47-20-5-3-2-4-6-20)29(43)41(30(26)44)19-11-17(31(34,35)36)10-18(12-19)32(37,38)39/h2-6,8-12,21-22,24,26,42,45H,7,13-14H2,1H3/t21-,22-,24-,26+/m0/s1
InChIKeyVLUFCXQHFWQYLH-MTTURAJASA-N
MW787.26 g/mol
LogP6.73
Rot. Bonds6

About (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

(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 (PubChem CID 23834809) has the molecular formula C32H25BF6INO7 and a molecular weight of 787.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23834809
Molecular FormulaC32H25BF6INO7
Molecular Weight787.26 g/mol
Exact Mass787.07
IUPAC Name(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
SMILESCOc1cc([C@@H]2C[C@@H]3C(=C(COc4ccccc4)C[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]43)B(O)O2)cc(I)c1O
InChIInChI=1S/C32H25BF6INO7/c1-46-25-9-15(8-23(40)28(25)42)24-13-21-26-22(7-16(27(21)33(45)48-24)14-47-20-5-3-2-4-6-20)29(43)41(30(26)44)19-11-17(31(34,35)36)10-18(12-19)32(37,38)39/h2-6,8-12,21-22,24,26,42,45H,7,13-14H2,1H3/t21-,22-,24-,26+/m0/s1
InChIKeyVLUFCXQHFWQYLH-MTTURAJASA-N
XLogP6.73
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.26
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (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 with MolForge

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Related Compounds

[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-(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)-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,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776460
(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
methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate
CID 23834800
(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
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776130
(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
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3267703
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834429

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2C[C@@H]3C(=C(COc4ccccc4)C[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]43)B(O)O2)cc(I)c1O.
What is the InChIKey of (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?
The InChIKey is VLUFCXQHFWQYLH-MTTURAJASA-N. The full InChI is InChI=1S/C32H25BF6INO7/c1-46-25-9-15(8-23(40)28(25)42)24-13-21-26-22(7-16(27(21)33(45)48-24)14-47-20-5-3-2-4-6-20)29(43)41(30(26)44)19-11-17(31(34,35)36)10-18(12-19)32(37,38)39/h2-6,8-12,21-22,24,26,42,45H,7,13-14H2,1H3/t21-,22-,24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 787.26 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23834809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).