trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate

C19H36O5Si — CID 102340540

IUPACtrans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCOCC)[C@@H]1C[C@H]1C(=O)OCC
InChIInChI=1S/C19H36O5Si/c1-9-16(24-25(7,8)19(4,5)6)17(23-13-21-10-2)14-12-15(14)18(20)22-11-3/h9,14-17H,1,10-13H2,2-8H3/t14-,15-,16-,17-/m1/s1
InChIKeyQRDLDAFPXCCZFW-QBPKDAKJSA-N
MW372.58 g/mol
LogP4.14
Rot. Bonds11

About trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate (PubChem CID 102340540) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate
PubChem CID102340540
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Nametrans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCOCC)[C@@H]1C[C@H]1C(=O)OCC
InChIInChI=1S/C19H36O5Si/c1-9-16(24-25(7,8)19(4,5)6)17(23-13-21-10-2)14-12-15(14)18(20)22-11-3/h9,14-17H,1,10-13H2,2-8H3/t14-,15-,16-,17-/m1/s1
InChIKeyQRDLDAFPXCCZFW-QBPKDAKJSA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl] ethyl carbonate
CID 53231197
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070
trans-ethyl (1S,2S)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 131213145
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
ethyl (Z,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6,6-dimethylhept-4-enoate
CID 101498298
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enoate
CID 46918429
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate
CID 11601855
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclopropane-1-carboxylate
CID 163278309
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
cis-ethyl (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 59619451
ethyl 2-(6-methylhept-5-en-2-yl)cyclopropane-1-carboxylate
CID 175561082
ethyl (Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhex-4-enoate
CID 101498297

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate (CID 102340540) is trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCOCC)[C@@H]1C[C@H]1C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate?
The InChIKey is QRDLDAFPXCCZFW-QBPKDAKJSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-9-16(24-25(7,8)19(4,5)6)17(23-13-21-10-2)14-12-15(14)18(20)22-11-3/h9,14-17H,1,10-13H2,2-8H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate has a molecular weight of 372.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(ethoxymethoxy)but-3-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 102340540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).