methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate

C18H36O4Si — CID 10617458

IUPACmethyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate
SMILESCOC(=O)CC[C@]1(C)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO
InChIInChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)22-15-9-8-11-18(4,14(15)13-19)12-10-16(20)21-5/h14-15,19H,8-13H2,1-7H3/t14-,15-,18+/m1/s1
InChIKeyVDJQIUGMTPXBSS-RKVPGOIHSA-N
MW344.57 g/mol
LogP4.13
Rot. Bonds6

About methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate

methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate (PubChem CID 10617458) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate
PubChem CID10617458
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Namemethyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate
SMILESCOC(=O)CC[C@]1(C)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO
InChIInChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)22-15-9-8-11-18(4,14(15)13-19)12-10-16(20)21-5/h14-15,19H,8-13H2,1-7H3/t14-,15-,18+/m1/s1
InChIKeyVDJQIUGMTPXBSS-RKVPGOIHSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
CID 10947445
methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-hydroxyhexyl]-3-oxocyclohexyl]acetate
CID 44244362
methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
CID 11301541
Methyl 2,2-dimethyl-4-(2-hydroxyethyl)-8-(t-butyldimethylsiloxy)octanoate
CID 14986673
(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoic acid
CID 18666364
2-Ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid
CID 20679926
2-Ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid
CID 20679944
Methyl 2-hydroxy-5-[2-tri(propan-2-yl)silyloxyethyl]cyclohexane-1-carboxylate
CID 23549535
methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate
CID 57250963
ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate
CID 57655603
Methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate
CID 66702099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate (CID 10617458) is methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate is COC(=O)CC[C@]1(C)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO.
What is the InChIKey of methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate?
The InChIKey is VDJQIUGMTPXBSS-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)22-15-9-8-11-18(4,14(15)13-19)12-10-16(20)21-5/h14-15,19H,8-13H2,1-7H3/t14-,15-,18+/m1/s1.
What are the key properties of methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate?
methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate has a molecular weight of 344.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclohexyl]propanoate is sourced from PubChem (CID 10617458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).