ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate

C17H30O4Si — CID 10871111

IUPACethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate
SMILESC=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C17H30O4Si/c1-8-20-16(19)10-13-9-14(11-15(18)12(13)2)21-22(6,7)17(3,4)5/h10,14-15,18H,2,8-9,11H2,1,3-7H3/b13-10+/t14-,15+/m1/s1
InChIKeySAJHSZPKJLTCFH-XGWPRKDGSA-N
MW326.51 g/mol
LogP3.58
Rot. Bonds4

About ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate

ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate (PubChem CID 10871111) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate
PubChem CID10871111
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Nameethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate
SMILESC=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C17H30O4Si/c1-8-20-16(19)10-13-9-14(11-15(18)12(13)2)21-22(6,7)17(3,4)5/h10,14-15,18H,2,8-9,11H2,1,3-7H3/b13-10+/t14-,15+/m1/s1
InChIKeySAJHSZPKJLTCFH-XGWPRKDGSA-N
XLogP3.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate (CID 10871111) is ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate is C=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate?
The InChIKey is SAJHSZPKJLTCFH-XGWPRKDGSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-8-20-16(19)10-13-9-14(11-15(18)12(13)2)21-22(6,7)17(3,4)5/h10,14-15,18H,2,8-9,11H2,1,3-7H3/b13-10+/t14-,15+/m1/s1.
What are the key properties of ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate?
ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate has a molecular weight of 326.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 10871111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).