(3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione

C28H24Br2O3 — CID 139260740

IUPAC(3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESCC(C)c1ccc2c(c1)OC(=O)C21[C@@H](c2cccc(Br)c2)CC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C28H24Br2O3/c1-16(2)17-9-10-23-26(13-17)33-27(32)28(23)24(18-5-3-7-20(29)11-18)14-22(31)15-25(28)19-6-4-8-21(30)12-19/h3-13,16,24-25H,14-15H2,1-2H3/t24-,25+,28?
InChIKeyPATFGNMZHWRGOR-GYKVFZPVSA-N
MW568.31 g/mol
LogP7.42
Rot. Bonds3

About (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione

(3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (PubChem CID 139260740) has the molecular formula C28H24Br2O3 and a molecular weight of 568.31 g/mol. Its IUPAC name is (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
PubChem CID139260740
Molecular FormulaC28H24Br2O3
Molecular Weight568.31 g/mol
Exact Mass566.01
IUPAC Name(3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESCC(C)c1ccc2c(c1)OC(=O)C21[C@@H](c2cccc(Br)c2)CC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C28H24Br2O3/c1-16(2)17-9-10-23-26(13-17)33-27(32)28(23)24(18-5-3-7-20(29)11-18)14-22(31)15-25(28)19-6-4-8-21(30)12-19/h3-13,16,24-25H,14-15H2,1-2H3/t24-,25+,28?
InChIKeyPATFGNMZHWRGOR-GYKVFZPVSA-N
XLogP7.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.31
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (CID 139260740) is (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is CC(C)c1ccc2c(c1)OC(=O)C21[C@@H](c2cccc(Br)c2)CC(=O)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The InChIKey is PATFGNMZHWRGOR-GYKVFZPVSA-N. The full InChI is InChI=1S/C28H24Br2O3/c1-16(2)17-9-10-23-26(13-17)33-27(32)28(23)24(18-5-3-7-20(29)11-18)14-22(31)15-25(28)19-6-4-8-21(30)12-19/h3-13,16,24-25H,14-15H2,1-2H3/t24-,25+,28?.
What are the key properties of (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
(3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione has a molecular weight of 568.31 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-3',5'-bis(3-bromophenyl)-6-propan-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 139260740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).