2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane

C19H37IO3Si — CID 10050289

IUPAC2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane
SMILESCC/C(=C\I)[C@@H]1O[C@@H]([C@@H](C)COCOCC[Si](C)(C)C)CC[C@@H]1C
InChIInChI=1S/C19H37IO3Si/c1-7-17(12-20)19-15(2)8-9-18(23-19)16(3)13-22-14-21-10-11-24(4,5)6/h12,15-16,18-19H,7-11,13-14H2,1-6H3/b17-12+/t15-,16-,18+,19+/m0/s1
InChIKeyBJSRCQBREXYHBI-MBFMLSIISA-N
MW468.49 g/mol
LogP5.86
Rot. Bonds10

About 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane

2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane (PubChem CID 10050289) has the molecular formula C19H37IO3Si and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane
PubChem CID10050289
Molecular FormulaC19H37IO3Si
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane
SMILESCC/C(=C\I)[C@@H]1O[C@@H]([C@@H](C)COCOCC[Si](C)(C)C)CC[C@@H]1C
InChIInChI=1S/C19H37IO3Si/c1-7-17(12-20)19-15(2)8-9-18(23-19)16(3)13-22-14-21-10-11-24(4,5)6/h12,15-16,18-19H,7-11,13-14H2,1-6H3/b17-12+/t15-,16-,18+,19+/m0/s1
InChIKeyBJSRCQBREXYHBI-MBFMLSIISA-N
XLogP5.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane (CID 10050289) is 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane is CC/C(=C\I)[C@@H]1O[C@@H]([C@@H](C)COCOCC[Si](C)(C)C)CC[C@@H]1C.
What is the InChIKey of 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is BJSRCQBREXYHBI-MBFMLSIISA-N. The full InChI is InChI=1S/C19H37IO3Si/c1-7-17(12-20)19-15(2)8-9-18(23-19)16(3)13-22-14-21-10-11-24(4,5)6/h12,15-16,18-19H,7-11,13-14H2,1-6H3/b17-12+/t15-,16-,18+,19+/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane?
2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 468.49 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 10050289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).