ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate

C20H36O7Si — CID 11026117

IUPACethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
SMILESCCOC(=O)/C=C(/CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C20H36O7Si/c1-10-23-14(21)11-13(12-24-28(8,9)19(2,3)4)15-16(22-7)17-18(25-15)27-20(5,6)26-17/h11,15-18H,10,12H2,1-9H3/b13-11-/t15-,16+,17-,18-/m1/s1
InChIKeyVQJUOBHGQIBWNX-MPKVXECUSA-N
MW416.59 g/mol
LogP3.39
Rot. Bonds7

About ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate

ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate (PubChem CID 11026117) has the molecular formula C20H36O7Si and a molecular weight of 416.59 g/mol. Its IUPAC name is ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
PubChem CID11026117
Molecular FormulaC20H36O7Si
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Nameethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
SMILESCCOC(=O)/C=C(/CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C20H36O7Si/c1-10-23-14(21)11-13(12-24-28(8,9)19(2,3)4)15-16(22-7)17-18(25-15)27-20(5,6)26-17/h11,15-18H,10,12H2,1-9H3/b13-11-/t15-,16+,17-,18-/m1/s1
InChIKeyVQJUOBHGQIBWNX-MPKVXECUSA-N
XLogP3.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.39
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 ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[3E]-3-deoxy-3-C-ethoxycarbonylmethylene-1,2:5,6-di-O-isopropylidene-alpha-D-ribohexofuranose
CID 11034811
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
CID 134832550
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl]oxy-tert-butyl-dimethylsilane
CID 134973116
[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
CID 135010977
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135012030
(1S,2R,6R,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135012031
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012466
(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012467
[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
CID 135038629
methyl (E)-3-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 135067287
ethyl (2Z)-2-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 138978004
ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
CID 178184630

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The IUPAC name of ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate (CID 11026117) is ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate is CCOC(=O)/C=C(/CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The InChIKey is VQJUOBHGQIBWNX-MPKVXECUSA-N. The full InChI is InChI=1S/C20H36O7Si/c1-10-23-14(21)11-13(12-24-28(8,9)19(2,3)4)15-16(22-7)17-18(25-15)27-20(5,6)26-17/h11,15-18H,10,12H2,1-9H3/b13-11-/t15-,16+,17-,18-/m1/s1.
What are the key properties of ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate has a molecular weight of 416.59 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate is sourced from PubChem (CID 11026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).