ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C18H32O6Si — CID 101472099

IUPACethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O6Si/c1-9-21-15(20)11-10-14-16(24-18(5,6)23-14)13(19)12-22-25(7,8)17(2,3)4/h10-11,14,16H,9,12H2,1-8H3/b11-10+/t14-,16+/m1/s1
InChIKeyIVVRKJQTYCNHDB-AGEWCLKBSA-N
MW372.53 g/mol
LogP3.22
Rot. Bonds7

About ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 101472099) has the molecular formula C18H32O6Si and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID101472099
Molecular FormulaC18H32O6Si
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Nameethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O6Si/c1-9-21-15(20)11-10-14-16(24-18(5,6)23-14)13(19)12-22-25(7,8)17(2,3)4/h10-11,14,16H,9,12H2,1-8H3/b11-10+/t14-,16+/m1/s1
InChIKeyIVVRKJQTYCNHDB-AGEWCLKBSA-N
XLogP3.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11174096
[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11233167
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
[(6R)-5-oxo-6-[2-tri(propan-2-yl)silyloxyethyl]-2H-pyran-2-yl] acetate
CID 134844717
ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135014566
ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967963
[(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-9-oxo-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-6-yl] acetate
CID 139262765
methyl (E)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 146166569
1,3-Dioxolan-4-propenoic acid, 2,2-dimethyl-5-[2-(t-butyldimethylsilyloxy)propyl]-
CID 5366930

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 101472099) is ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is IVVRKJQTYCNHDB-AGEWCLKBSA-N. The full InChI is InChI=1S/C18H32O6Si/c1-9-21-15(20)11-10-14-16(24-18(5,6)23-14)13(19)12-22-25(7,8)17(2,3)4/h10-11,14,16H,9,12H2,1-8H3/b11-10+/t14-,16+/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 372.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 101472099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).