(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol

C17H36O5Si — CID 139252190

IUPAC(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol
SMILESC=C[C@H](O)[C@H](CCCO[Si](C)(C)C(C)(C)C)OCOCCOC
InChIInChI=1S/C17H36O5Si/c1-8-15(18)16(21-14-20-13-12-19-5)10-9-11-22-23(6,7)17(2,3)4/h8,15-16,18H,1,9-14H2,2-7H3/t15-,16-/m0/s1
InChIKeyPUPLBXXEHLAJLF-HOTGVXAUSA-N
MW348.56 g/mol
LogP3.34
Rot. Bonds13

About (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol

(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol (PubChem CID 139252190) has the molecular formula C17H36O5Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol
PubChem CID139252190
Molecular FormulaC17H36O5Si
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Name(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol
SMILESC=C[C@H](O)[C@H](CCCO[Si](C)(C)C(C)(C)C)OCOCCOC
InChIInChI=1S/C17H36O5Si/c1-8-15(18)16(21-14-20-13-12-19-5)10-9-11-22-23(6,7)17(2,3)4/h8,15-16,18H,1,9-14H2,2-7H3/t15-,16-/m0/s1
InChIKeyPUPLBXXEHLAJLF-HOTGVXAUSA-N
XLogP3.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol?
The IUPAC name of (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol (CID 139252190) is (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol.
What is the SMILES notation for (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol?
The canonical SMILES for (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol is C=C[C@H](O)[C@H](CCCO[Si](C)(C)C(C)(C)C)OCOCCOC.
What is the InChIKey of (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol?
The InChIKey is PUPLBXXEHLAJLF-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H36O5Si/c1-8-15(18)16(21-14-20-13-12-19-5)10-9-11-22-23(6,7)17(2,3)4/h8,15-16,18H,1,9-14H2,2-7H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol?
(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol has a molecular weight of 348.56 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol is sourced from PubChem (CID 139252190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).