methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate

C35H68O4SSi2 — CID 15867797

IUPACmethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H68O4SSi2/c1-15-16-20-27(2)25-29(38-41(11,12)34(4,5)6)22-23-30-31(39-42(13,14)35(7,8)9)26-28(3)33(30)40-24-19-17-18-21-32(36)37-10/h22-23,27,29-31H,15-21,24-26H2,1-14H3/b23-22+/t27-,29-,30+,31-/m1/s1
InChIKeyMCFSTISENMVQMC-GSFRQMJHSA-N
MW641.16 g/mol
LogP11.30
Rot. Bonds18

About methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate (PubChem CID 15867797) has the molecular formula C35H68O4SSi2 and a molecular weight of 641.16 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate
PubChem CID15867797
Molecular FormulaC35H68O4SSi2
Molecular Weight641.16 g/mol
Exact Mass640.44
IUPAC Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H68O4SSi2/c1-15-16-20-27(2)25-29(38-41(11,12)34(4,5)6)22-23-30-31(39-42(13,14)35(7,8)9)26-28(3)33(30)40-24-19-17-18-21-32(36)37-10/h22-23,27,29-31H,15-21,24-26H2,1-14H3/b23-22+/t27-,29-,30+,31-/m1/s1
InChIKeyMCFSTISENMVQMC-GSFRQMJHSA-N
XLogP11.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.16
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate (CID 15867797) is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is MCFSTISENMVQMC-GSFRQMJHSA-N. The full InChI is InChI=1S/C35H68O4SSi2/c1-15-16-20-27(2)25-29(38-41(11,12)34(4,5)6)22-23-30-31(39-42(13,14)35(7,8)9)26-28(3)33(30)40-24-19-17-18-21-32(36)37-10/h22-23,27,29-31H,15-21,24-26H2,1-14H3/b23-22+/t27-,29-,30+,31-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 641.16 g/mol, XLogP of 11.30, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 15867797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).