[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate

C21H34O3Si — CID 54035639

IUPAC[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-7-20(22)23-18-14-10-8-12-16(18)17-13-9-11-15-19(17)24-25(5,6)21(2,3)4/h9,11,13,15-16,18H,7-8,10,12,14H2,1-6H3/t16-,18+/m0/s1
InChIKeyLITAGAKOGAIIHM-FUHWJXTLSA-N
MW362.59 g/mol
LogP6.05
Rot. Bonds5

About [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate

[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate (PubChem CID 54035639) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
PubChem CID54035639
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-7-20(22)23-18-14-10-8-12-16(18)17-13-9-11-15-19(17)24-25(5,6)21(2,3)4/h9,11,13,15-16,18H,7-8,10,12,14H2,1-6H3/t16-,18+/m0/s1
InChIKeyLITAGAKOGAIIHM-FUHWJXTLSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 56.05
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

[1-Cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] propanoate
CID 142400369
Silane, dimethyl(2-isopropylphenoxy)butoxy-
CID 91727105
Silane, dimethyl(2-isopropylphenoxy)pentyloxy-
CID 91727118
Silane, diethylethoxy(2-isopropylphenoxy)-
CID 91731469
Silane, diethylisobutoxy(2-isopropylphenoxy)-
CID 91731488
Silane, diethylbutoxy(2-isopropylphenoxy)-
CID 91731489
Silane, diethylisohexyloxy(2-isopropylphenoxy)-
CID 91731527
Silane, dimethyldi(2-isopropylphenoxy)-
CID 91731534
Silane, diethyl(2-isopropylphenoxy)octyloxy-
CID 91731547
Silane, diethyl(2-isopropylphenoxy)nonyloxy-
CID 91731561
Silane, dimethyl(2-biphenyloxy)ethoxy-
CID 91734397
Silane, dimethyl(2-biphenyloxy)pentyloxy-
CID 91734401

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate?
The IUPAC name of [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate (CID 54035639) is [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate.
What is the SMILES notation for [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate?
The canonical SMILES for [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate is CCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate?
The InChIKey is LITAGAKOGAIIHM-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-7-20(22)23-18-14-10-8-12-16(18)17-13-9-11-15-19(17)24-25(5,6)21(2,3)4/h9,11,13,15-16,18H,7-8,10,12,14H2,1-6H3/t16-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate?
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate has a molecular weight of 362.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate is sourced from PubChem (CID 54035639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).