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

C18H38O5Si — CID 71492074

IUPAC(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol
SMILESC=C[C@H](OCOCCOC)[C@](C)(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O5Si/c1-9-16(22-15-21-14-13-20-6)18(5,19)11-10-12-23-24(7,8)17(2,3)4/h9,16,19H,1,10-15H2,2-8H3/t16-,18+/m0/s1
InChIKeyDXODFIIZHWGXRJ-FUHWJXTLSA-N
MW362.58 g/mol
LogP3.73
Rot. Bonds13

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

(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol (PubChem CID 71492074) has the molecular formula C18H38O5Si and a molecular weight of 362.58 g/mol. Its IUPAC name is (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol.

Molecular Properties

Compound Name(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol
PubChem CID71492074
Molecular FormulaC18H38O5Si
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Name(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol
SMILESC=C[C@H](OCOCCOC)[C@](C)(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O5Si/c1-9-16(22-15-21-14-13-20-6)18(5,19)11-10-12-23-24(7,8)17(2,3)4/h9,16,19H,1,10-15H2,2-8H3/t16-,18+/m0/s1
InChIKeyDXODFIIZHWGXRJ-FUHWJXTLSA-N
XLogP3.73
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 53.73
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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Related Compounds

(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hept-1-en-4-ol
CID 123553696
tert-butyl-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-dimethylsilane
CID 91694118
(3R)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-en-3-ol
CID 45101596
(3R)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-en-3-amine
CID 121015221
1-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)propan-2-one
CID 11066269
tert-butyl-(4,4-dimethylpentoxy)-dimethylsilane
CID 59819312
tert-butyl-(6-ethenoxyhexoxy)-dimethylsilane
CID 71372427
tert-butyl-dimethyl-(6-prop-2-enoxyhexoxy)silane
CID 11208040
tert-butyl-[2-(methoxymethoxy)but-3-enoxy]-dimethylsilane
CID 76778047
tert-butyl-dimethyl-octadec-17-enoxysilane
CID 24879926
tert-butyl-[2-[(2R,3R,6S)-3-(2-methoxyethoxymethoxy)-6-prop-2-enyloxan-2-yl]ethoxy]-dimethylsilane
CID 46894694
(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine
CID 10962478

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol?
The IUPAC name of (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol (CID 71492074) is (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol.
What is the SMILES notation for (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol?
The canonical SMILES for (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol is C=C[C@H](OCOCCOC)[C@](C)(O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol?
The InChIKey is DXODFIIZHWGXRJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H38O5Si/c1-9-16(22-15-21-14-13-20-6)18(5,19)11-10-12-23-24(7,8)17(2,3)4/h9,16,19H,1,10-15H2,2-8H3/t16-,18+/m0/s1.
What are the key properties of (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol?
(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol has a molecular weight of 362.58 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhept-1-en-4-ol is sourced from PubChem (CID 71492074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).