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

C36H68O6SSi2 — CID 22883789

IUPACmethyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H68O6SSi2/c1-15-16-20-27(2)25-29(41-44(11,12)35(4,5)6)22-23-30-31(42-45(13,14)36(7,8)9)26-32(40-28(3)37)34(30)43-24-19-17-18-21-33(38)39-10/h22-23,27,29-31H,15-21,24-26H2,1-14H3/b23-22+/t27-,29-,30+,31-/m1/s1
InChIKeyMHRBSJKYVPMCFU-GSFRQMJHSA-N
MW685.17 g/mol
LogP10.80
Rot. Bonds19

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

methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 22883789) has the molecular formula C36H68O6SSi2 and a molecular weight of 685.17 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
PubChem CID22883789
Molecular FormulaC36H68O6SSi2
Molecular Weight685.17 g/mol
Exact Mass684.43
IUPAC Namemethyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H68O6SSi2/c1-15-16-20-27(2)25-29(41-44(11,12)35(4,5)6)22-23-30-31(42-45(13,14)36(7,8)9)26-32(40-28(3)37)34(30)43-24-19-17-18-21-33(38)39-10/h22-23,27,29-31H,15-21,24-26H2,1-14H3/b23-22+/t27-,29-,30+,31-/m1/s1
InChIKeyMHRBSJKYVPMCFU-GSFRQMJHSA-N
XLogP10.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.17
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 22883789) is methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(C)=O)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)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is MHRBSJKYVPMCFU-GSFRQMJHSA-N. The full InChI is InChI=1S/C36H68O6SSi2/c1-15-16-20-27(2)25-29(41-44(11,12)35(4,5)6)22-23-30-31(42-45(13,14)36(7,8)9)26-32(40-28(3)37)34(30)43-24-19-17-18-21-33(38)39-10/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)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 685.17 g/mol, XLogP of 10.80, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 22883789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).