methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate

C23H33BO4 — CID 58909731

IUPACmethyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
SMILESCOC(=O)CC1CCC2(CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1
InChIInChI=1S/C23H33BO4/c1-21(2)22(3,4)28-24(27-21)18-6-7-19-17(15-18)10-13-23(19)11-8-16(9-12-23)14-20(25)26-5/h6-7,15-16H,8-14H2,1-5H3
InChIKeyGCSBGKOXCXCUTL-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.92
Rot. Bonds3

About methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate

methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate (PubChem CID 58909731) has the molecular formula C23H33BO4 and a molecular weight of 384.33 g/mol. Its IUPAC name is methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
PubChem CID58909731
Molecular FormulaC23H33BO4
Molecular Weight384.33 g/mol
Exact Mass384.25
IUPAC Namemethyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
SMILESCOC(=O)CC1CCC2(CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1
InChIInChI=1S/C23H33BO4/c1-21(2)22(3,4)28-24(27-21)18-6-7-19-17(15-18)10-13-23(19)11-8-16(9-12-23)14-20(25)26-5/h6-7,15-16H,8-14H2,1-5H3
InChIKeyGCSBGKOXCXCUTL-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.92
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 methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
The IUPAC name of methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate (CID 58909731) is methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
The canonical SMILES for methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate is COC(=O)CC1CCC2(CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1.
What is the InChIKey of methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
The InChIKey is GCSBGKOXCXCUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BO4/c1-21(2)22(3,4)28-24(27-21)18-6-7-19-17(15-18)10-13-23(19)11-8-16(9-12-23)14-20(25)26-5/h6-7,15-16H,8-14H2,1-5H3.
What are the key properties of methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate has a molecular weight of 384.33 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate is sourced from PubChem (CID 58909731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).