[(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

C32H60O3Si2 — CID 25111729

IUPAC[(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
SMILESC=C(CC/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C#C[Si](C)(C)C)[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C32H60O3Si2/c1-25(2)37(26(3)4,27(5)6)35-31(30(9)21-24-36(10,11)12)18-14-13-17-28(7)29(8)20-23-34-32-19-15-16-22-33-32/h14,18,25-27,29-32H,7,13,15-17,19-20,22-23H2,1-6,8-12H3/b18-14+/t29-,30-,31+,32?/m1/s1
InChIKeyBZGVYAQSYNEVQV-LUSYVKAYSA-N
MW549.00 g/mol
LogP9.53
Rot. Bonds15

About [(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

[(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 (PubChem CID 25111729) has the molecular formula C32H60O3Si2 and a molecular weight of 549.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25111729
Molecular FormulaC32H60O3Si2
Molecular Weight549.00 g/mol
Exact Mass548.41
IUPAC Name[(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
SMILESC=C(CC/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C#C[Si](C)(C)C)[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C32H60O3Si2/c1-25(2)37(26(3)4,27(5)6)35-31(30(9)21-24-36(10,11)12)18-14-13-17-28(7)29(8)20-23-34-32-19-15-16-22-33-32/h14,18,25-27,29-32H,7,13,15-17,19-20,22-23H2,1-6,8-12H3/b18-14+/t29-,30-,31+,32?/m1/s1
InChIKeyBZGVYAQSYNEVQV-LUSYVKAYSA-N
XLogP9.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.00
LogP ≤ 59.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
tert-butyl-dimethyl-[(E)-1-[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-2-trimethylsilyloxy-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]oct-1-en-3-yl]oxysilane
CID 11006551
tert-butyl-[[5-(methoxymethoxy)-5-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]cyclohexen-1-yl]methoxy]-dimethylsilane
CID 11070080
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
[(2S,3S,4S,5R,6S)-2-[(2S,3Z,5S,6S,7S)-2,6-bis(methoxymethoxy)-5,7,9-trimethyldeca-3,8-dienyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 101860303
tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane
CID 102171915

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(CC/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C#C[Si](C)(C)C)[C@H](C)CCOC1CCCCO1.
What is the InChIKey of [(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?
The InChIKey is BZGVYAQSYNEVQV-LUSYVKAYSA-N. The full InChI is InChI=1S/C32H60O3Si2/c1-25(2)37(26(3)4,27(5)6)35-31(30(9)21-24-36(10,11)12)18-14-13-17-28(7)29(8)20-23-34-32-19-15-16-22-33-32/h14,18,25-27,29-32H,7,13,15-17,19-20,22-23H2,1-6,8-12H3/b18-14+/t29-,30-,31+,32?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.00 g/mol, XLogP of 9.53, 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)-1-trimethylsilyldodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 25111729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).