[(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone

C54H76O6S2Si2 — CID 11423168

IUPAC[(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)SC(/C(C)=C/[C@H]1O[C@@](C)(CCCOCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H76O6S2Si2/c1-41(50(62-51(55)61-10)42(2)38-58-64(53(6,7)8,45-30-21-15-22-31-45)46-32-23-16-24-33-46)36-47-48(60-63(11,12)52(3,4)5)37-49(57-40-44-28-19-14-20-29-44)54(9,59-47)34-25-35-56-39-43-26-17-13-18-27-43/h13-24,26-33,36,42,47-50H,25,34-35,37-40H2,1-12H3/b41-36+/t42-,47+,48-,49+,50?,54-/m0/s1
InChIKeyLPECPYRKYDGKOZ-FNCLDELDSA-N
MW941.50 g/mol
LogP13.25
Rot. Bonds20

About [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone

[(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone (PubChem CID 11423168) has the molecular formula C54H76O6S2Si2 and a molecular weight of 941.50 g/mol. Its IUPAC name is [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Name[(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone
PubChem CID11423168
Molecular FormulaC54H76O6S2Si2
Molecular Weight941.50 g/mol
Exact Mass940.46
IUPAC Name[(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)SC(/C(C)=C/[C@H]1O[C@@](C)(CCCOCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H76O6S2Si2/c1-41(50(62-51(55)61-10)42(2)38-58-64(53(6,7)8,45-30-21-15-22-31-45)46-32-23-16-24-33-46)36-47-48(60-63(11,12)52(3,4)5)37-49(57-40-44-28-19-14-20-29-44)54(9,59-47)34-25-35-56-39-43-26-17-13-18-27-43/h13-24,26-33,36,42,47-50H,25,34-35,37-40H2,1-12H3/b41-36+/t42-,47+,48-,49+,50?,54-/m0/s1
InChIKeyLPECPYRKYDGKOZ-FNCLDELDSA-N
XLogP13.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.50
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone?
The IUPAC name of [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone (CID 11423168) is [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone.
What is the SMILES notation for [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone?
The canonical SMILES for [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone is CSC(=O)SC(/C(C)=C/[C@H]1O[C@@](C)(CCCOCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone?
The InChIKey is LPECPYRKYDGKOZ-FNCLDELDSA-N. The full InChI is InChI=1S/C54H76O6S2Si2/c1-41(50(62-51(55)61-10)42(2)38-58-64(53(6,7)8,45-30-21-15-22-31-45)46-32-23-16-24-33-46)36-47-48(60-63(11,12)52(3,4)5)37-49(57-40-44-28-19-14-20-29-44)54(9,59-47)34-25-35-56-39-43-26-17-13-18-27-43/h13-24,26-33,36,42,47-50H,25,34-35,37-40H2,1-12H3/b41-36+/t42-,47+,48-,49+,50?,54-/m0/s1.
What are the key properties of [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone?
[(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone has a molecular weight of 941.50 g/mol, XLogP of 13.25, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-1-[(2R,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpent-1-en-3-yl]sulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 11423168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).