[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane

C27H44BrClO4SSi3 — CID 58242619

IUPAC[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane
SMILESCC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C27H44BrClO4SSi3/c1-11-22-25(31-35(2,3)4)27(33-37(8,9)10)26(32-36(5,6)7)24(30-22)18-12-14-21(29)19(16-18)17-20-13-15-23(28)34-20/h12-16,22,24-27H,11,17H2,1-10H3/t22-,24?,25-,26+,27+/m1/s1
InChIKeyRVMCUXHDWUCTTA-SFEKRYJVSA-N
MW664.33 g/mol
LogP9.27
Rot. Bonds10

About [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane

[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane (PubChem CID 58242619) has the molecular formula C27H44BrClO4SSi3 and a molecular weight of 664.33 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane
PubChem CID58242619
Molecular FormulaC27H44BrClO4SSi3
Molecular Weight664.33 g/mol
Exact Mass662.11
IUPAC Name[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane
SMILESCC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C27H44BrClO4SSi3/c1-11-22-25(31-35(2,3)4)27(33-37(8,9)10)26(32-36(5,6)7)24(30-22)18-12-14-21(29)19(16-18)17-20-13-15-23(28)34-20/h12-16,22,24-27H,11,17H2,1-10H3/t22-,24?,25-,26+,27+/m1/s1
InChIKeyRVMCUXHDWUCTTA-SFEKRYJVSA-N
XLogP9.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.33
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane?
The IUPAC name of [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane (CID 58242619) is [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane is CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane?
The InChIKey is RVMCUXHDWUCTTA-SFEKRYJVSA-N. The full InChI is InChI=1S/C27H44BrClO4SSi3/c1-11-22-25(31-35(2,3)4)27(33-37(8,9)10)26(32-36(5,6)7)24(30-22)18-12-14-21(29)19(16-18)17-20-13-15-23(28)34-20/h12-16,22,24-27H,11,17H2,1-10H3/t22-,24?,25-,26+,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane?
[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane has a molecular weight of 664.33 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 58242619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).