3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid

C17H32O4Si — CID 10947445

IUPAC3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]1(C)CCC(=O)O
InChIInChI=1S/C17H32O4Si/c1-12-13(21-22(6,7)16(2,3)4)8-9-14(18)17(12,5)11-10-15(19)20/h12-13H,8-11H2,1-7H3,(H,19,20)/t12-,13+,17+/m0/s1
InChIKeyOTFNUSJDTOMAPM-OGHNNQOOSA-N
MW328.53 g/mol
LogP4.25
Rot. Bonds5

About 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid

3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid (PubChem CID 10947445) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
PubChem CID10947445
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]1(C)CCC(=O)O
InChIInChI=1S/C17H32O4Si/c1-12-13(21-22(6,7)16(2,3)4)8-9-14(18)17(12,5)11-10-15(19)20/h12-13H,8-11H2,1-7H3,(H,19,20)/t12-,13+,17+/m0/s1
InChIKeyOTFNUSJDTOMAPM-OGHNNQOOSA-N
XLogP4.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid with MolForge

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Related Compounds

methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 24764394
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-hydroxyhexyl]-3-oxocyclohexyl]acetate
CID 44244362
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid
CID 162402329
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 14108214
3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
CID 57071062
2-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoic acid
CID 141119660
2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoic acid
CID 141123282
3-[4-Butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]-2-ethylbutanoic acid
CID 173920327
trans-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 174010534
methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate
CID 10593587
methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate
CID 10617458

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid?
The IUPAC name of 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid (CID 10947445) is 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid is C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid?
The InChIKey is OTFNUSJDTOMAPM-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-12-13(21-22(6,7)16(2,3)4)8-9-14(18)17(12,5)11-10-15(19)20/h12-13H,8-11H2,1-7H3,(H,19,20)/t12-,13+,17+/m0/s1.
What are the key properties of 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid?
3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid has a molecular weight of 328.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid is sourced from PubChem (CID 10947445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).