ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate

C27H52O4Si — CID 56979918

IUPACethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate
SMILESCCCCCCCCC(C=C[C@H]1CCC[C@](O)(CC(=O)OCC)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-10-11-12-13-14-17-24(31-32(6,7)26(3,4)5)19-18-23-16-15-20-27(29,21-23)22-25(28)30-9-2/h18-19,23-24,29H,8-17,20-22H2,1-7H3/t23-,24?,27-/m1/s1
InChIKeyDSHNWAOHQIBVOG-GJQXLMDHSA-N
MW468.80 g/mol
LogP7.56
Rot. Bonds14

About ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate

ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate (PubChem CID 56979918) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate
PubChem CID56979918
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Nameethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate
SMILESCCCCCCCCC(C=C[C@H]1CCC[C@](O)(CC(=O)OCC)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-10-11-12-13-14-17-24(31-32(6,7)26(3,4)5)19-18-23-16-15-20-27(29,21-23)22-25(28)30-9-2/h18-19,23-24,29H,8-17,20-22H2,1-7H3/t23-,24?,27-/m1/s1
InChIKeyDSHNWAOHQIBVOG-GJQXLMDHSA-N
XLogP7.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate (CID 56979918) is ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate is CCCCCCCCC(C=C[C@H]1CCC[C@](O)(CC(=O)OCC)C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
The InChIKey is DSHNWAOHQIBVOG-GJQXLMDHSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-8-10-11-12-13-14-17-24(31-32(6,7)26(3,4)5)19-18-23-16-15-20-27(29,21-23)22-25(28)30-9-2/h18-19,23-24,29H,8-17,20-22H2,1-7H3/t23-,24?,27-/m1/s1.
What are the key properties of ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate has a molecular weight of 468.80 g/mol, XLogP of 7.56, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 56979918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).