(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol

C20H42O6Si — CID 10001414

IUPAC(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol
SMILESC=C(C)C(O)[C@@H](OCOC)[C@H](CCOCOC)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O6Si/c1-16(2)18(21)19(25-15-23-7)17(10-12-24-14-22-6)11-13-26-27(8,9)20(3,4)5/h17-19,21H,1,10-15H2,2-9H3/t17-,18?,19+/m1/s1
InChIKeyUFYZZAZHOVMRQT-KGNCLDLBSA-N
MW406.64 g/mol
LogP3.95
Rot. Bonds15

About (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol

(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol (PubChem CID 10001414) has the molecular formula C20H42O6Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol.

Molecular Properties

Compound Name(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol
PubChem CID10001414
Molecular FormulaC20H42O6Si
Molecular Weight406.64 g/mol
Exact Mass406.28
IUPAC Name(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol
SMILESC=C(C)C(O)[C@@H](OCOC)[C@H](CCOCOC)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O6Si/c1-16(2)18(21)19(25-15-23-7)17(10-12-24-14-22-6)11-13-26-27(8,9)20(3,4)5/h17-19,21H,1,10-15H2,2-9H3/t17-,18?,19+/m1/s1
InChIKeyUFYZZAZHOVMRQT-KGNCLDLBSA-N
XLogP3.95
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(oxan-2-yloxy)oct-7-en-4-ol
CID 15981858
(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol
CID 134971558
(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol
CID 139252190
(4R,6S,7S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9-dimethyl-2-(trimethylsilylmethyl)dec-1-en-4-ol
CID 162404500
(3S,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6-methylhept-6-ene-1,5-diol
CID 10266343
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol
CID 11058851
(3S,4S,5S)-2-ethoxy-5-(methoxymethoxy)-4-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]dec-1-en-3-ol
CID 11372598
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)hept-1-en-3-ol
CID 11405339
(2R)-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-(2-trimethylsilylethoxymethoxy)ethanol
CID 11473473
(2R,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-methylidene-2-(2-trimethylsilylethoxymethoxy)-7-trimethylsilyloxyoctan-3-ol
CID 11477929
(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-dioxolan-2-yl)-5-methyl-1-tri(propan-2-yl)silyloxyhex-5-en-3-ol
CID 101244412
(1R)-1-[(1S,2S)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)propyl]cyclopropyl]prop-2-en-1-ol
CID 122220293

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol?
The IUPAC name of (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol (CID 10001414) is (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol.
What is the SMILES notation for (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol?
The canonical SMILES for (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol is C=C(C)C(O)[C@@H](OCOC)[C@H](CCOCOC)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol?
The InChIKey is UFYZZAZHOVMRQT-KGNCLDLBSA-N. The full InChI is InChI=1S/C20H42O6Si/c1-16(2)18(21)19(25-15-23-7)17(10-12-24-14-22-6)11-13-26-27(8,9)20(3,4)5/h17-19,21H,1,10-15H2,2-9H3/t17-,18?,19+/m1/s1.
What are the key properties of (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol?
(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol has a molecular weight of 406.64 g/mol, XLogP of 3.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol is sourced from PubChem (CID 10001414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).