tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane

C26H50O3Si — CID 102089060

IUPACtert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane
SMILESC=CC[C@@H](C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)OC
InChIInChI=1S/C26H50O3Si/c1-11-13-22(27-8)19-25-21(4)16-17-23(28-25)18-24(15-12-14-20(2)3)29-30(9,10)26(5,6)7/h11-12,15,20-25H,1,13-14,16-19H2,2-10H3/b15-12+/t21-,22-,23-,24-,25+/m0/s1
InChIKeyCUTALMLFYIRLMO-IUGWGIODSA-N
MW438.77 g/mol
LogP7.53
Rot. Bonds12

About tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane

tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane (PubChem CID 102089060) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane
PubChem CID102089060
Molecular FormulaC26H50O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Nametert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane
SMILESC=CC[C@@H](C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)OC
InChIInChI=1S/C26H50O3Si/c1-11-13-22(27-8)19-25-21(4)16-17-23(28-25)18-24(15-12-14-20(2)3)29-30(9,10)26(5,6)7/h11-12,15,20-25H,1,13-14,16-19H2,2-10H3/b15-12+/t21-,22-,23-,24-,25+/m0/s1
InChIKeyCUTALMLFYIRLMO-IUGWGIODSA-N
XLogP7.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 57.53
H-Bond Donors ≤ 50
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

2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
tert-butyl-dimethyl-[[(2S,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 11196881
[(1S,2R,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy-tri(propan-2-yl)silane
CID 11370334
tert-butyl-[(1R)-1-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 11430609
[(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl]oxy-triethylsilane
CID 11794966
(E,4S)-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]pent-2-en-1-ol
CID 16680394
Tert-butyl-[[6-(1-ethoxyethenyl)cyclohexen-1-yl]methoxy]-dimethylsilane
CID 102475886
[(E,1S)-1-cyclohexylnon-2-enoxy]-triethylsilane
CID 102515912
[(2R,3S,4R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl]oxy-triethylsilane
CID 134887512
tert-butyl-[(E)-3-cyclohexyl-2-[(2S,3S,6R)-3-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 134900451
tert-butyl-dimethyl-[[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 134960630
(4S,7R)-4-cyclohexyl-2,2-di(propan-2-yl)-7-[(E)-prop-1-enyl]-4,7-dihydro-1,3,2-dioxasilepine
CID 134999408

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane (CID 102089060) is tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane is C=CC[C@@H](C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)OC.
What is the InChIKey of tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is CUTALMLFYIRLMO-IUGWGIODSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-11-13-22(27-8)19-25-21(4)16-17-23(28-25)18-24(15-12-14-20(2)3)29-30(9,10)26(5,6)7/h11-12,15,20-25H,1,13-14,16-19H2,2-10H3/b15-12+/t21-,22-,23-,24-,25+/m0/s1.
What are the key properties of tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 438.77 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-2-methoxypent-4-enyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 102089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).