(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate

C31H50O6Si — CID 54190716

IUPAC(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate
SMILESCc1cccc(C)c1OC(=O)C(C)C(=O)C(C)CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1
InChIInChI=1S/C31H50O6Si/c1-21(27(32)24(4)29(33)35-28-22(2)13-12-14-23(28)3)15-16-25-19-26(37-38(8,9)30(5,6)7)20-31(36-25)17-10-11-18-34-31/h12-14,21,24-26H,10-11,15-20H2,1-9H3
InChIKeyPIHRXJUSXROKFV-UHFFFAOYSA-N
MW546.82 g/mol
LogP7.30
Rot. Bonds9

About (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate

(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate (PubChem CID 54190716) has the molecular formula C31H50O6Si and a molecular weight of 546.82 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate
PubChem CID54190716
Molecular FormulaC31H50O6Si
Molecular Weight546.82 g/mol
Exact Mass546.34
IUPAC Name(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate
SMILESCc1cccc(C)c1OC(=O)C(C)C(=O)C(C)CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1
InChIInChI=1S/C31H50O6Si/c1-21(27(32)24(4)29(33)35-28-22(2)13-12-14-23(28)3)15-16-25-19-26(37-38(8,9)30(5,6)7)20-31(36-25)17-10-11-18-34-31/h12-14,21,24-26H,10-11,15-20H2,1-9H3
InChIKeyPIHRXJUSXROKFV-UHFFFAOYSA-N
XLogP7.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate with MolForge

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Related Compounds

[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate
CID 46201857
[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate
CID 11060635
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10952304
[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate
CID 11102945
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
CID 66842325
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate
CID 6540392
tert-butyl-[4-(1,4-dioxaspiro[4.5]decan-3-yl)butoxy]-diphenylsilane
CID 102251326

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate?
The IUPAC name of (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate (CID 54190716) is (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate?
The canonical SMILES for (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate is Cc1cccc(C)c1OC(=O)C(C)C(=O)C(C)CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1.
What is the InChIKey of (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate?
The InChIKey is PIHRXJUSXROKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O6Si/c1-21(27(32)24(4)29(33)35-28-22(2)13-12-14-23(28)3)15-16-25-19-26(37-38(8,9)30(5,6)7)20-31(36-25)17-10-11-18-34-31/h12-14,21,24-26H,10-11,15-20H2,1-9H3.
What are the key properties of (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate?
(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate has a molecular weight of 546.82 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate is sourced from PubChem (CID 54190716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).