3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one

C18H32O3Si — CID 102254226

IUPAC3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one
SMILESCC1=CC(C2(O[Si](C)(C)C(C)(C)C)CCCCC2C)C(=O)O1
InChIInChI=1S/C18H32O3Si/c1-13-10-8-9-11-18(13,15-12-14(2)20-16(15)19)21-22(6,7)17(3,4)5/h12-13,15H,8-11H2,1-7H3
InChIKeyCVZZKTCWWFRXIU-UHFFFAOYSA-N
MW324.54 g/mol
LogP5.03
Rot. Bonds3

About 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one

3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one (PubChem CID 102254226) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one.

Molecular Properties

Compound Name3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one
PubChem CID102254226
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one
SMILESCC1=CC(C2(O[Si](C)(C)C(C)(C)C)CCCCC2C)C(=O)O1
InChIInChI=1S/C18H32O3Si/c1-13-10-8-9-11-18(13,15-12-14(2)20-16(15)19)21-22(6,7)17(3,4)5/h12-13,15H,8-11H2,1-7H3
InChIKeyCVZZKTCWWFRXIU-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 11120961
cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 11781947
trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 15214228
ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
CID 46894845
cis-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 101714243

Frequently Asked Questions

What is the IUPAC name of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one?
The IUPAC name of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one (CID 102254226) is 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one.
What is the SMILES notation for 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one?
The canonical SMILES for 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one is CC1=CC(C2(O[Si](C)(C)C(C)(C)C)CCCCC2C)C(=O)O1.
What is the InChIKey of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one?
The InChIKey is CVZZKTCWWFRXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-13-10-8-9-11-18(13,15-12-14(2)20-16(15)19)21-22(6,7)17(3,4)5/h12-13,15H,8-11H2,1-7H3.
What are the key properties of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one?
3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one has a molecular weight of 324.54 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one is sourced from PubChem (CID 102254226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).