(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione

C18H21BrO2 — CID 44521246

IUPAC(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione
SMILESCC1(C)CC(=O)C[C@]2(C[C@H](c3ccc(Br)cc3)CC2=O)C1
InChIInChI=1S/C18H21BrO2/c1-17(2)9-15(20)10-18(11-17)8-13(7-16(18)21)12-3-5-14(19)6-4-12/h3-6,13H,7-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyJZQGUFWFPXHXKV-FZKQIMNGSA-N
MW349.27 g/mol
LogP4.66
Rot. Bonds1

About (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione

(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione (PubChem CID 44521246) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione.

Molecular Properties

Compound Name(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione
PubChem CID44521246
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione
SMILESCC1(C)CC(=O)C[C@]2(C[C@H](c3ccc(Br)cc3)CC2=O)C1
InChIInChI=1S/C18H21BrO2/c1-17(2)9-15(20)10-18(11-17)8-13(7-16(18)21)12-3-5-14(19)6-4-12/h3-6,13H,7-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyJZQGUFWFPXHXKV-FZKQIMNGSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione?
The IUPAC name of (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione (CID 44521246) is (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione.
What is the SMILES notation for (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione?
The canonical SMILES for (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione is CC1(C)CC(=O)C[C@]2(C[C@H](c3ccc(Br)cc3)CC2=O)C1.
What is the InChIKey of (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione?
The InChIKey is JZQGUFWFPXHXKV-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-17(2)9-15(20)10-18(11-17)8-13(7-16(18)21)12-3-5-14(19)6-4-12/h3-6,13H,7-11H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione?
(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione has a molecular weight of 349.27 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione is sourced from PubChem (CID 44521246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).