(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H22Cl2F6N2O5 — CID 6644892

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C30H22Cl2F6N2O5/c1-28(2,3)40-24(42)12-6-5-11-13(16(12)25(40)43)9-29(31)26(44)39(23-21(37)19(35)18(34)20(36)22(23)38)27(45)30(29,32)17(11)10-4-7-15(41)14(33)8-10/h4-5,7-8,12-13,16-17,41H,6,9H2,1-3H3/t12-,13+,16-,17-,29+,30-/m0/s1
InChIKeyABRXEWJVXGCWJO-RKWCBDHGSA-N
MW675.41 g/mol
LogP5.59
Rot. Bonds2

About (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644892) has the molecular formula C30H22Cl2F6N2O5 and a molecular weight of 675.41 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6644892
Molecular FormulaC30H22Cl2F6N2O5
Molecular Weight675.41 g/mol
Exact Mass674.08
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C30H22Cl2F6N2O5/c1-28(2,3)40-24(42)12-6-5-11-13(16(12)25(40)43)9-29(31)26(44)39(23-21(37)19(35)18(34)20(36)22(23)38)27(45)30(29,32)17(11)10-4-7-15(41)14(33)8-10/h4-5,7-8,12-13,16-17,41H,6,9H2,1-3H3/t12-,13+,16-,17-,29+,30-/m0/s1
InChIKeyABRXEWJVXGCWJO-RKWCBDHGSA-N
XLogP5.59
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644816
2-benzyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3313206
2-(4-acetylphenyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4071740
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644882
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642460
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645614
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 6645209
6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5233435
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646574
6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3283116
6a,9a-dichloro-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4987514
2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225205

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644892) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c(F)c2)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ABRXEWJVXGCWJO-RKWCBDHGSA-N. The full InChI is InChI=1S/C30H22Cl2F6N2O5/c1-28(2,3)40-24(42)12-6-5-11-13(16(12)25(40)43)9-29(31)26(44)39(23-21(37)19(35)18(34)20(36)22(23)38)27(45)30(29,32)17(11)10-4-7-15(41)14(33)8-10/h4-5,7-8,12-13,16-17,41H,6,9H2,1-3H3/t12-,13+,16-,17-,29+,30-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 675.41 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).