(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol

C21H36O5Si — CID 11761109

IUPAC(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
SMILESCOc1ccc(CO[C@@H](C/C=C/CO)[C@@H](O)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O5Si/c1-21(2,3)27(5,6)26-16-19(23)20(9-7-8-14-22)25-15-17-10-12-18(24-4)13-11-17/h7-8,10-13,19-20,22-23H,9,14-16H2,1-6H3/b8-7+/t19-,20-/m0/s1
InChIKeyKANFWCPTKWZWJY-RLFQVEEXSA-N
MW396.60 g/mol
LogP3.90
Rot. Bonds11

About (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol

(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol (PubChem CID 11761109) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol.

Molecular Properties

Compound Name(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
PubChem CID11761109
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
SMILESCOc1ccc(CO[C@@H](C/C=C/CO)[C@@H](O)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O5Si/c1-21(2,3)27(5,6)26-16-19(23)20(9-7-8-14-22)25-15-17-10-12-18(24-4)13-11-17/h7-8,10-13,19-20,22-23H,9,14-16H2,1-6H3/b8-7+/t19-,20-/m0/s1
InChIKeyKANFWCPTKWZWJY-RLFQVEEXSA-N
XLogP3.90
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
CID 154707062
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
(1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol
CID 59026962
(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
CID 10699403
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734

Frequently Asked Questions

What is the IUPAC name of (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol?
The IUPAC name of (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol (CID 11761109) is (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol.
What is the SMILES notation for (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol?
The canonical SMILES for (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol is COc1ccc(CO[C@@H](C/C=C/CO)[C@@H](O)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol?
The InChIKey is KANFWCPTKWZWJY-RLFQVEEXSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-21(2,3)27(5,6)26-16-19(23)20(9-7-8-14-22)25-15-17-10-12-18(24-4)13-11-17/h7-8,10-13,19-20,22-23H,9,14-16H2,1-6H3/b8-7+/t19-,20-/m0/s1.
What are the key properties of (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol?
(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol has a molecular weight of 396.60 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol is sourced from PubChem (CID 11761109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).