ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate

C19H32O4Si — CID 91159929

IUPACethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate
SMILESC=CC[C@H]1C(O[Si](C)(C)C(C)(C)C)=CCC(=O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C19H32O4Si/c1-8-10-14-15(13-18(21)22-9-2)16(20)11-12-17(14)23-24(6,7)19(3,4)5/h8,12,14-15H,1,9-11,13H2,2-7H3/t14-,15-/m1/s1
InChIKeySZEFFCZQTCQDFG-HUUCEWRRSA-N
MW352.55 g/mol
LogP4.63
Rot. Bonds7

About ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate

ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate (PubChem CID 91159929) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate
PubChem CID91159929
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Nameethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate
SMILESC=CC[C@H]1C(O[Si](C)(C)C(C)(C)C)=CCC(=O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C19H32O4Si/c1-8-10-14-15(13-18(21)22-9-2)16(20)11-12-17(14)23-24(6,7)19(3,4)5/h8,12,14-15H,1,9-11,13H2,2-7H3/t14-,15-/m1/s1
InChIKeySZEFFCZQTCQDFG-HUUCEWRRSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate (CID 91159929) is ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate is C=CC[C@H]1C(O[Si](C)(C)C(C)(C)C)=CCC(=O)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate?
The InChIKey is SZEFFCZQTCQDFG-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-8-10-14-15(13-18(21)22-9-2)16(20)11-12-17(14)23-24(6,7)19(3,4)5/h8,12,14-15H,1,9-11,13H2,2-7H3/t14-,15-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate?
ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate has a molecular weight of 352.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 91159929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).