(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

C21H19BrO6 — CID 16728087

IUPAC(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)CC(=O)C[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C21H19BrO6/c1-20(2)27-18(24)21(19(25)28-20)15(12-5-7-13(22)8-6-12)10-14(23)11-16(21)17-4-3-9-26-17/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyJUNQQSGATWWXHD-JKSUJKDBSA-N
MW447.28 g/mol
LogP4.09
Rot. Bonds2

About (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione (PubChem CID 16728087) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione.

Molecular Properties

Compound Name(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
PubChem CID16728087
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Name(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)CC(=O)C[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C21H19BrO6/c1-20(2)27-18(24)21(19(25)28-20)15(12-5-7-13(22)8-6-12)10-14(23)11-16(21)17-4-3-9-26-17/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyJUNQQSGATWWXHD-JKSUJKDBSA-N
XLogP4.09
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The IUPAC name of (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione (CID 16728087) is (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione.
What is the SMILES notation for (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The canonical SMILES for (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione is CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)CC(=O)C[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The InChIKey is JUNQQSGATWWXHD-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-20(2)27-18(24)21(19(25)28-20)15(12-5-7-13(22)8-6-12)10-14(23)11-16(21)17-4-3-9-26-17/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione has a molecular weight of 447.28 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione is sourced from PubChem (CID 16728087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).