11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione

C18H19BrO4 — CID 3578494

IUPAC11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
SMILESCC1=CCC2(C(=O)OC(C)(C)OC2=O)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H19BrO4/c1-11-8-9-18(15(20)22-17(2,3)23-16(18)21)14(10-11)12-4-6-13(19)7-5-12/h4-8,14H,9-10H2,1-3H3
InChIKeyGVSJKQWIEGIEBT-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.10
Rot. Bonds1

About 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione

11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione (PubChem CID 3578494) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione.

Molecular Properties

Compound Name11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
PubChem CID3578494
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
SMILESCC1=CCC2(C(=O)OC(C)(C)OC2=O)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H19BrO4/c1-11-8-9-18(15(20)22-17(2,3)23-16(18)21)14(10-11)12-4-6-13(19)7-5-12/h4-8,14H,9-10H2,1-3H3
InChIKeyGVSJKQWIEGIEBT-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The IUPAC name of 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione (CID 3578494) is 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione.
What is the SMILES notation for 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The canonical SMILES for 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione is CC1=CCC2(C(=O)OC(C)(C)OC2=O)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The InChIKey is GVSJKQWIEGIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-11-8-9-18(15(20)22-17(2,3)23-16(18)21)14(10-11)12-4-6-13(19)7-5-12/h4-8,14H,9-10H2,1-3H3.
What are the key properties of 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione has a molecular weight of 379.25 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione is sourced from PubChem (CID 3578494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).