(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol

C21H46O3Si2 — CID 101339681

IUPAC(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
SMILESC/C(=C\[C@@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-17(13-14-23-25(9,10)20(3,4)5)15-19(22)18(2)16-24-26(11,12)21(6,7)8/h15,18-19,22H,13-14,16H2,1-12H3/b17-15+/t18-,19+/m0/s1
InChIKeyKJMCAAITSUHDQY-RYBPPVKFSA-N
MW402.77 g/mol
LogP6.36
Rot. Bonds9

About (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol

(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol (PubChem CID 101339681) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
PubChem CID101339681
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
SMILESC/C(=C\[C@@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-17(13-14-23-25(9,10)20(3,4)5)15-19(22)18(2)16-24-26(11,12)21(6,7)8/h15,18-19,22H,13-14,16H2,1-12H3/b17-15+/t18-,19+/m0/s1
InChIKeyKJMCAAITSUHDQY-RYBPPVKFSA-N
XLogP6.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal
CID 46180290
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-en-3-ol
CID 11276618
5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-en-3-ol
CID 13198877
tert-butyl-dimethyl-[(2R,3R)-2,3,6-trimethylhept-5-enoxy]silane
CID 154722229
tert-butyl-[(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,6,8-trimethylundeca-3,7,9-trienoxy]-dimethylsilane
CID 135036510
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(E,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-tert-butylsulfanyl-2,4-dimethylpent-1-en-3-ol
CID 10854068
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol?
The IUPAC name of (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol (CID 101339681) is (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol is C/C(=C\[C@@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol?
The InChIKey is KJMCAAITSUHDQY-RYBPPVKFSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-17(13-14-23-25(9,10)20(3,4)5)15-19(22)18(2)16-24-26(11,12)21(6,7)8/h15,18-19,22H,13-14,16H2,1-12H3/b17-15+/t18-,19+/m0/s1.
What are the key properties of (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol?
(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol has a molecular weight of 402.77 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol is sourced from PubChem (CID 101339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).