ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate

C30H42O3Si — CID 23630450

IUPACethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C)CC=C1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H42O3Si/c1-6-32-29(31)23-26-22-24(2)19-20-25(26)14-13-21-33-34(30(3,4)5,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,20,24,26H,6,13-14,19,21-23H2,1-5H3/t24-,26+/m0/s1
InChIKeyZMAIFIOOFAEXNT-AZGAKELHSA-N
MW478.75 g/mol
LogP6.27
Rot. Bonds10

About ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate (PubChem CID 23630450) has the molecular formula C30H42O3Si and a molecular weight of 478.75 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate
PubChem CID23630450
Molecular FormulaC30H42O3Si
Molecular Weight478.75 g/mol
Exact Mass478.29
IUPAC Nameethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C)CC=C1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H42O3Si/c1-6-32-29(31)23-26-22-24(2)19-20-25(26)14-13-21-33-34(30(3,4)5,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,20,24,26H,6,13-14,19,21-23H2,1-5H3/t24-,26+/m0/s1
InChIKeyZMAIFIOOFAEXNT-AZGAKELHSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate with MolForge

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Related Compounds

Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
Ethyl diphenylacetate
CID 226748
3,7-Dimethyloct-6-enyl 3-phenylpropanoate
CID 118720733
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
Ethyl 2,3,3-triphenylpropanoate
CID 263132
Ethyl 3-methyl-4-phenylbutanoate
CID 12506548
Dodecyl 3-phenylpropanoate
CID 569015
Octyl 4-phenylbutanoate
CID 16225509
Butyric acid, 4-phenyl-, dodecyl ester
CID 46927407
5-Phenylvaleric acid, 2-ethylhexyl ester
CID 91723577
Methyl 6-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]hexanoate
CID 235791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate (CID 23630450) is ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](C)CC=C1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate?
The InChIKey is ZMAIFIOOFAEXNT-AZGAKELHSA-N. The full InChI is InChI=1S/C30H42O3Si/c1-6-32-29(31)23-26-22-24(2)19-20-25(26)14-13-21-33-34(30(3,4)5,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,20,24,26H,6,13-14,19,21-23H2,1-5H3/t24-,26+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate has a molecular weight of 478.75 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 23630450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).