5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one

C31H42O4Si — CID 10940128

IUPAC5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)C(=O)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42O4Si/c1-22-25(19-26(32)31(7,8)27(22)28-33-20-30(5,6)21-34-28)35-36(29(2,3)4,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25,28H,19-21H2,1-8H3
InChIKeyJHIIFBBKAKARJU-UHFFFAOYSA-N
MW506.76 g/mol
LogP5.65
Rot. Bonds5

About 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one

5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one (PubChem CID 10940128) has the molecular formula C31H42O4Si and a molecular weight of 506.76 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
PubChem CID10940128
Molecular FormulaC31H42O4Si
Molecular Weight506.76 g/mol
Exact Mass506.29
IUPAC Name5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)C(=O)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42O4Si/c1-22-25(19-26(32)31(7,8)27(22)28-33-20-30(5,6)21-34-28)35-36(29(2,3)4,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25,28H,19-21H2,1-8H3
InChIKeyJHIIFBBKAKARJU-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-one
CID 12039244
(7R)-7-[tert-butyl(diphenyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-one
CID 67092775
tert-butyl-[[(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-diphenylsilane
CID 102008296
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
tert-butyl-[(1S,2R,5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-3-en-1-yl]oxy-diphenylsilane
CID 11223498
(5R,9R)-9-[tert-butyl(diphenyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10453157
(4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidin-2-one
CID 124674078
tert-butyl-[(3R)-2,2-dimethyloxolan-3-yl]oxy-diphenylsilane
CID 125472963
(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11373147
(5R,10R)-10-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]decan-4-one
CID 10250796
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one (CID 10940128) is 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one is CC1=C(C2OCC(C)(C)CO2)C(C)(C)C(=O)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
The InChIKey is JHIIFBBKAKARJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4Si/c1-22-25(19-26(32)31(7,8)27(22)28-33-20-30(5,6)21-34-28)35-36(29(2,3)4,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25,28H,19-21H2,1-8H3.
What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one has a molecular weight of 506.76 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(diphenyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 10940128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).