trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate

C21H40O4Si — CID 10715071

IUPACtrans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate
SMILESC=CCO[C@]1(C)CCC[C@@]1(CCCO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C21H40O4Si/c1-9-16-24-20(6)13-11-14-21(20,18(22)23-10-2)15-12-17-25-26(7,8)19(3,4)5/h9H,1,10-17H2,2-8H3/t20-,21-/m1/s1
InChIKeyBEDCIQRAZHQPBK-NHCUHLMSSA-N
MW384.63 g/mol
LogP5.48
Rot. Bonds10

About trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate

trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate (PubChem CID 10715071) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate
PubChem CID10715071
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Nametrans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate
SMILESC=CCO[C@]1(C)CCC[C@@]1(CCCO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C21H40O4Si/c1-9-16-24-20(6)13-11-14-21(20,18(22)23-10-2)15-12-17-25-26(7,8)19(3,4)5/h9H,1,10-17H2,2-8H3/t20-,21-/m1/s1
InChIKeyBEDCIQRAZHQPBK-NHCUHLMSSA-N
XLogP5.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
CID 154707325
Ethyl 6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-(2-prop-2-enoxypropan-2-yl)hexanoate
CID 10691577
prop-2-enyl (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate
CID 10788780
trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate
CID 11791755
prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate
CID 102244297

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate (CID 10715071) is trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate is C=CCO[C@]1(C)CCC[C@@]1(CCCO[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate?
The InChIKey is BEDCIQRAZHQPBK-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-9-16-24-20(6)13-11-14-21(20,18(22)23-10-2)15-12-17-25-26(7,8)19(3,4)5/h9H,1,10-17H2,2-8H3/t20-,21-/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate?
trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate has a molecular weight of 384.63 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate is sourced from PubChem (CID 10715071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).