2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione

C19H21BrO4 — CID 91412791

IUPAC2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione
SMILESCc1cc(C)c(C2C(=O)C3CCC4(CC3C2=O)OCCO4)c(Br)c1
InChIInChI=1S/C19H21BrO4/c1-10-7-11(2)15(14(20)8-10)16-17(21)12-3-4-19(23-5-6-24-19)9-13(12)18(16)22/h7-8,12-13,16H,3-6,9H2,1-2H3
InChIKeyCVIBMFOMPKIOLI-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.46
Rot. Bonds1

About 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione

2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione (PubChem CID 91412791) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione.

Molecular Properties

Compound Name2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione
PubChem CID91412791
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione
SMILESCc1cc(C)c(C2C(=O)C3CCC4(CC3C2=O)OCCO4)c(Br)c1
InChIInChI=1S/C19H21BrO4/c1-10-7-11(2)15(14(20)8-10)16-17(21)12-3-4-19(23-5-6-24-19)9-13(12)18(16)22/h7-8,12-13,16H,3-6,9H2,1-2H3
InChIKeyCVIBMFOMPKIOLI-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione?
The IUPAC name of 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione (CID 91412791) is 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione.
What is the SMILES notation for 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione?
The canonical SMILES for 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione is Cc1cc(C)c(C2C(=O)C3CCC4(CC3C2=O)OCCO4)c(Br)c1.
What is the InChIKey of 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione?
The InChIKey is CVIBMFOMPKIOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-10-7-11(2)15(14(20)8-10)16-17(21)12-3-4-19(23-5-6-24-19)9-13(12)18(16)22/h7-8,12-13,16H,3-6,9H2,1-2H3.
What are the key properties of 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione?
2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione has a molecular weight of 393.28 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione is sourced from PubChem (CID 91412791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).