methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C23H42O7Si — CID 10950578

IUPACmethyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H42O7Si/c1-15(19-16(12-13-18(24)25-9)27-23(7,8)29-19)20(17-14-26-22(5,6)28-17)30-31(10,11)21(2,3)4/h12-13,15-17,19-20H,14H2,1-11H3/b13-12+/t15-,16+,17-,19+,20-/m1/s1
InChIKeyISVSSCFEIYYZGI-JEKRBBQNSA-N
MW458.67 g/mol
LogP4.41
Rot. Bonds7

About methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 10950578) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID10950578
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Namemethyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H42O7Si/c1-15(19-16(12-13-18(24)25-9)27-23(7,8)29-19)20(17-14-26-22(5,6)28-17)30-31(10,11)21(2,3)4/h12-13,15-17,19-20H,14H2,1-11H3/b13-12+/t15-,16+,17-,19+,20-/m1/s1
InChIKeyISVSSCFEIYYZGI-JEKRBBQNSA-N
XLogP4.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (Z)-3-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyloxolan-2-yl]prop-2-enoate
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CID 11158287
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1E)-3-[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
CID 11519768
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CID 25052810
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
CID 25145880
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
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(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
CID 71739161
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2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
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ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 10950578) is methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is ISVSSCFEIYYZGI-JEKRBBQNSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-15(19-16(12-13-18(24)25-9)27-23(7,8)29-19)20(17-14-26-22(5,6)28-17)30-31(10,11)21(2,3)4/h12-13,15-17,19-20H,14H2,1-11H3/b13-12+/t15-,16+,17-,19+,20-/m1/s1.
What are the key properties of methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 458.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 10950578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).