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

C21H29BO4 — CID 58154288

IUPAC1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one
SMILESCC1(O)CCC2(CC1)C(=O)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C21H29BO4/c1-18(2)19(3,4)26-22(25-18)15-6-7-16-14(12-15)13-17(23)21(16)10-8-20(5,24)9-11-21/h6-7,12,24H,8-11,13H2,1-5H3
InChIKeyQELMREMMXVHIPB-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.67
Rot. Bonds1

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

1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one (PubChem CID 58154288) has the molecular formula C21H29BO4 and a molecular weight of 356.27 g/mol. Its IUPAC name is 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one.

Molecular Properties

Compound Name1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one
PubChem CID58154288
Molecular FormulaC21H29BO4
Molecular Weight356.27 g/mol
Exact Mass356.22
IUPAC Name1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one
SMILESCC1(O)CCC2(CC1)C(=O)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C21H29BO4/c1-18(2)19(3,4)26-22(25-18)15-6-7-16-14(12-15)13-17(23)21(16)10-8-20(5,24)9-11-21/h6-7,12,24H,8-11,13H2,1-5H3
InChIKeyQELMREMMXVHIPB-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575749
(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one
CID 154712083
(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one
CID 164673811
1-[9-(4-Hydroxybutyl)fluoren-9-yl]pentan-1-one
CID 22891039
Tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
CID 57992037
Tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 57992176
2-[6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic acid
CID 57992213
3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one
CID 58154274
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-oxane]-2-one
CID 58154289
4'-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3H-indene-2,1'-cyclohexane]-1-one
CID 58197257
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
8-Ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one
CID 66580472

Frequently Asked Questions

What is the IUPAC name of 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one?
The IUPAC name of 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one (CID 58154288) is 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one.
What is the SMILES notation for 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one?
The canonical SMILES for 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one is CC1(O)CCC2(CC1)C(=O)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one?
The InChIKey is QELMREMMXVHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BO4/c1-18(2)19(3,4)26-22(25-18)15-6-7-16-14(12-15)13-17(23)21(16)10-8-20(5,24)9-11-21/h6-7,12,24H,8-11,13H2,1-5H3.
What are the key properties of 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one?
1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one has a molecular weight of 356.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one is sourced from PubChem (CID 58154288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).