dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate

C20H34O6Si — CID 102386718

IUPACdimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H34O6Si/c1-10-13-20(17(22)24-6,18(23)25-7)14-11-12-16(26-15(2)21)27(8,9)19(3,4)5/h10-12,16H,1,13-14H2,2-9H3/b12-11+/t16-/m1/s1
InChIKeySRMJHAHMJXPUAC-LPQFERQCSA-N
MW398.57 g/mol
LogP3.82
Rot. Bonds9

About dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 102386718) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID102386718
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namedimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H34O6Si/c1-10-13-20(17(22)24-6,18(23)25-7)14-11-12-16(26-15(2)21)27(8,9)19(3,4)5/h10-12,16H,1,13-14H2,2-9H3/b12-11+/t16-/m1/s1
InChIKeySRMJHAHMJXPUAC-LPQFERQCSA-N
XLogP3.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate (CID 102386718) is dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is SRMJHAHMJXPUAC-LPQFERQCSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-10-13-20(17(22)24-6,18(23)25-7)14-11-12-16(26-15(2)21)27(8,9)19(3,4)5/h10-12,16H,1,13-14H2,2-9H3/b12-11+/t16-/m1/s1.
What are the key properties of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 398.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102386718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).