tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane

C31H58O7Si — CID 155616986

IUPACtert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane
SMILESCC[C@H](OC)[C@@H](C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C31H58O7Si/c1-15-24(32-8)22(3)19-20-25(38-39(13,14)31(5,6)7)21(2)17-16-18-23(4)26-27(33-9)28(34-10)29(35-11)30(36-12)37-26/h16-22,24-30H,15H2,1-14H3/b17-16+,20-19+,23-18+/t21-,22-,24-,25-,26+,27+,28-,29+,30-/m0/s1
InChIKeyKLTKIZOTVGVBTE-FJQJZFAHSA-N
MW570.88 g/mol
LogP6.55
Rot. Bonds15

About tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane

tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane (PubChem CID 155616986) has the molecular formula C31H58O7Si and a molecular weight of 570.88 g/mol. Its IUPAC name is tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane
PubChem CID155616986
Molecular FormulaC31H58O7Si
Molecular Weight570.88 g/mol
Exact Mass570.40
IUPAC Nametert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane
SMILESCC[C@H](OC)[C@@H](C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C31H58O7Si/c1-15-24(32-8)22(3)19-20-25(38-39(13,14)31(5,6)7)21(2)17-16-18-23(4)26-27(33-9)28(34-10)29(35-11)30(36-12)37-26/h16-22,24-30H,15H2,1-14H3/b17-16+,20-19+,23-18+/t21-,22-,24-,25-,26+,27+,28-,29+,30-/m0/s1
InChIKeyKLTKIZOTVGVBTE-FJQJZFAHSA-N
XLogP6.55
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane (CID 155616986) is tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane is CC[C@H](OC)[C@@H](C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane?
The InChIKey is KLTKIZOTVGVBTE-FJQJZFAHSA-N. The full InChI is InChI=1S/C31H58O7Si/c1-15-24(32-8)22(3)19-20-25(38-39(13,14)31(5,6)7)21(2)17-16-18-23(4)26-27(33-9)28(34-10)29(35-11)30(36-12)37-26/h16-22,24-30H,15H2,1-14H3/b17-16+,20-19+,23-18+/t21-,22-,24-,25-,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane?
tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane has a molecular weight of 570.88 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane is sourced from PubChem (CID 155616986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).