4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one

C21H29BO4 — CID 58197257

IUPAC4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESCOC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C2=O
InChIInChI=1S/C21H29BO4/c1-19(2)20(3,4)26-22(25-19)15-7-6-14-13-21(18(23)17(14)12-15)10-8-16(24-5)9-11-21/h6-7,12,16H,8-11,13H2,1-5H3
InChIKeySCFYMCIXQUWXPZ-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.30
Rot. Bonds2

About 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one

4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58197257) has the molecular formula C21H29BO4 and a molecular weight of 356.27 g/mol. Its IUPAC name is 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58197257
Molecular FormulaC21H29BO4
Molecular Weight356.27 g/mol
Exact Mass356.22
IUPAC Name4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESCOC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C2=O
InChIInChI=1S/C21H29BO4/c1-19(2)20(3,4)26-22(25-19)15-7-6-14-13-21(18(23)17(14)12-15)10-8-16(24-5)9-11-21/h6-7,12,16H,8-11,13H2,1-5H3
InChIKeySCFYMCIXQUWXPZ-UHFFFAOYSA-N
XLogP3.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58197257) is 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one is COC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C2=O.
What is the InChIKey of 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is SCFYMCIXQUWXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BO4/c1-19(2)20(3,4)26-22(25-19)15-7-6-14-13-21(18(23)17(14)12-15)10-8-16(24-5)9-11-21/h6-7,12,16H,8-11,13H2,1-5H3.
What are the key properties of 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 356.27 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).