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

C18H34O4Si — CID 15299290

IUPACmethyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H34O4Si/c1-13-14(22-23(7,8)17(2,3)4)9-10-15(19)18(13,5)12-11-16(20)21-6/h13-14H,9-12H2,1-8H3/t13-,14+,18+/m0/s1
InChIKeyMPPCETGDLXUIKE-PMUMKWKESA-N
MW342.55 g/mol
LogP4.34
Rot. Bonds5

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

methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate (PubChem CID 15299290) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
PubChem CID15299290
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Namemethyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H34O4Si/c1-13-14(22-23(7,8)17(2,3)4)9-10-15(19)18(13,5)12-11-16(20)21-6/h13-14H,9-12H2,1-8H3/t13-,14+,18+/m0/s1
InChIKeyMPPCETGDLXUIKE-PMUMKWKESA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
CID 10947445
(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
methyl (2R)-2-methyl-5-oxo-2-[2-tri(propan-2-yl)silyloxyethyl]heptanoate
CID 164683691
methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
CID 10872977
ethyl 2-[(1R,4aR,8S,8aS)-1,4a-dimethyl-2,5-dioxo-8-triethylsilyloxy-3,4,6,7,8,8a-hexahydronaphthalen-1-yl]acetate
CID 44195499
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 14108214
methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate
CID 58760982
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
(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one
CID 10638888

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate (CID 15299290) is methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate is COC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate?
The InChIKey is MPPCETGDLXUIKE-PMUMKWKESA-N. The full InChI is InChI=1S/C18H34O4Si/c1-13-14(22-23(7,8)17(2,3)4)9-10-15(19)18(13,5)12-11-16(20)21-6/h13-14H,9-12H2,1-8H3/t13-,14+,18+/m0/s1.
What are the key properties of methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate?
methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate has a molecular weight of 342.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate is sourced from PubChem (CID 15299290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).