[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane

C29H52O3Si — CID 25111730

IUPAC[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
SMILESC#C[C@@H](C)[C@H](/C=C/CCC(=C)[C@H](C)CCOC1CCCCO1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H52O3Si/c1-11-25(8)28(32-33(22(2)3,23(4)5)24(6)7)17-13-12-16-26(9)27(10)19-21-31-29-18-14-15-20-30-29/h1,13,17,22-25,27-29H,9,12,14-16,18-21H2,2-8,10H3/b17-13+/t25-,27-,28+,29?/m1/s1
InChIKeyCTWSIEWBODZIBF-JTDMLGEYSA-N
MW476.82 g/mol
LogP8.28
Rot. Bonds15

About [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane

[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 25111730) has the molecular formula C29H52O3Si and a molecular weight of 476.82 g/mol. Its IUPAC name is [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
PubChem CID25111730
Molecular FormulaC29H52O3Si
Molecular Weight476.82 g/mol
Exact Mass476.37
IUPAC Name[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
SMILESC#C[C@@H](C)[C@H](/C=C/CCC(=C)[C@H](C)CCOC1CCCCO1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H52O3Si/c1-11-25(8)28(32-33(22(2)3,23(4)5)24(6)7)17-13-12-16-26(9)27(10)19-21-31-29-18-14-15-20-30-29/h1,13,17,22-25,27-29H,9,12,14-16,18-21H2,2-8,10H3/b17-13+/t25-,27-,28+,29?/m1/s1
InChIKeyCTWSIEWBODZIBF-JTDMLGEYSA-N
XLogP8.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 58.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
CID 134940816
Silane, (1,1-dimethylethyl)dimethyl((2-(5-((tetrahydro-2H-pyran-2-yl)oxy)-3-pentenyl)cyclohexyl)oxy)-, (1alpha,2beta(E))-
CID 6442587
tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726381
trimethyl-[[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy]silane
CID 10929295
tert-butyl-[(Z,4S,5R,6R,7R)-5,7-dimethyl-11-(oxan-2-yloxy)-4-triethylsilyloxyundec-9-en-1-yn-6-yl]oxy-dimethylsilane
CID 24756315
[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)-1-trimethylsilyldodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
CID 25111729
tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane
CID 102171915
tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane
CID 102224770
(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
CID 102299686

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane (CID 25111730) is [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane is C#C[C@@H](C)[C@H](/C=C/CCC(=C)[C@H](C)CCOC1CCCCO1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is CTWSIEWBODZIBF-JTDMLGEYSA-N. The full InChI is InChI=1S/C29H52O3Si/c1-11-25(8)28(32-33(22(2)3,23(4)5)24(6)7)17-13-12-16-26(9)27(10)19-21-31-29-18-14-15-20-30-29/h1,13,17,22-25,27-29H,9,12,14-16,18-21H2,2-8,10H3/b17-13+/t25-,27-,28+,29?/m1/s1.
What are the key properties of [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?
[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 476.82 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 25111730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).