[(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane

C18H34Br2O5Si — CID 162517830

IUPAC[(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane
SMILESC=C[C@@H](OCOC)[C@H](O[Si](CC)(CC)CC)[C@@H](CC=C(Br)Br)OCOC
InChIInChI=1S/C18H34Br2O5Si/c1-7-15(23-13-21-5)18(25-26(8-2,9-3)10-4)16(24-14-22-6)11-12-17(19)20/h7,12,15-16,18H,1,8-11,13-14H2,2-6H3/t15-,16-,18+/m1/s1
InChIKeyPZYUCPYTBNSUQK-NUJGCVRESA-N
MW518.36 g/mol
LogP5.56
Rot. Bonds16

About [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane

[(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane (PubChem CID 162517830) has the molecular formula C18H34Br2O5Si and a molecular weight of 518.36 g/mol. Its IUPAC name is [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane
PubChem CID162517830
Molecular FormulaC18H34Br2O5Si
Molecular Weight518.36 g/mol
Exact Mass516.05
IUPAC Name[(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane
SMILESC=C[C@@H](OCOC)[C@H](O[Si](CC)(CC)CC)[C@@H](CC=C(Br)Br)OCOC
InChIInChI=1S/C18H34Br2O5Si/c1-7-15(23-13-21-5)18(25-26(8-2,9-3)10-4)16(24-14-22-6)11-12-17(19)20/h7,12,15-16,18H,1,8-11,13-14H2,2-6H3/t15-,16-,18+/m1/s1
InChIKeyPZYUCPYTBNSUQK-NUJGCVRESA-N
XLogP5.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane?
The IUPAC name of [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane (CID 162517830) is [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane?
The canonical SMILES for [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane is C=C[C@@H](OCOC)[C@H](O[Si](CC)(CC)CC)[C@@H](CC=C(Br)Br)OCOC.
What is the InChIKey of [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane?
The InChIKey is PZYUCPYTBNSUQK-NUJGCVRESA-N. The full InChI is InChI=1S/C18H34Br2O5Si/c1-7-15(23-13-21-5)18(25-26(8-2,9-3)10-4)16(24-14-22-6)11-12-17(19)20/h7,12,15-16,18H,1,8-11,13-14H2,2-6H3/t15-,16-,18+/m1/s1.
What are the key properties of [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane?
[(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane has a molecular weight of 518.36 g/mol, XLogP of 5.56, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-8,8-dibromo-3,5-bis(methoxymethoxy)octa-1,7-dien-4-yl]oxy-triethylsilane is sourced from PubChem (CID 162517830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).