9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one

C12H15BrO5 — CID 11186231

IUPAC9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one
SMILESCOC1(OC)C=CC(Br)=CC12OC(=O)C(C)(C)O2
InChIInChI=1S/C12H15BrO5/c1-10(2)9(14)17-12(18-10)7-8(13)5-6-11(12,15-3)16-4/h5-7H,1-4H3
InChIKeyGZIDTGWQJNNHOR-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.87
Rot. Bonds2

About 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one

9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one (PubChem CID 11186231) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one.

Molecular Properties

Compound Name9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one
PubChem CID11186231
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one
SMILESCOC1(OC)C=CC(Br)=CC12OC(=O)C(C)(C)O2
InChIInChI=1S/C12H15BrO5/c1-10(2)9(14)17-12(18-10)7-8(13)5-6-11(12,15-3)16-4/h5-7H,1-4H3
InChIKeyGZIDTGWQJNNHOR-UHFFFAOYSA-N
XLogP1.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one?
The IUPAC name of 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one (CID 11186231) is 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one.
What is the SMILES notation for 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one?
The canonical SMILES for 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one is COC1(OC)C=CC(Br)=CC12OC(=O)C(C)(C)O2.
What is the InChIKey of 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one?
The InChIKey is GZIDTGWQJNNHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-10(2)9(14)17-12(18-10)7-8(13)5-6-11(12,15-3)16-4/h5-7H,1-4H3.
What are the key properties of 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one?
9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one has a molecular weight of 319.15 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,6-dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one is sourced from PubChem (CID 11186231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).