[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate

C37H70O7SSi2 — CID 22883793

IUPAC[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCOCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H70O7SSi2/c1-15-17-20-28(3)25-29(43-46(11,12)36(4,5)6)21-22-30-31(44-47(13,14)37(7,8)9)26-32(42-33(38)19-16-2)35(30)45-24-18-23-41-27-34(39)40-10/h21-22,28-31H,15-20,23-27H2,1-14H3/b22-21+/t28-,29-,30+,31-/m1/s1
InChIKeyXUWIYQXKQFVVAP-RJRPOILSSA-N
MW715.20 g/mol
LogP10.43
Rot. Bonds21

About [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate

[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate (PubChem CID 22883793) has the molecular formula C37H70O7SSi2 and a molecular weight of 715.20 g/mol. Its IUPAC name is [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate.

Molecular Properties

Compound Name[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate
PubChem CID22883793
Molecular FormulaC37H70O7SSi2
Molecular Weight715.20 g/mol
Exact Mass714.44
IUPAC Name[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCOCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H70O7SSi2/c1-15-17-20-28(3)25-29(43-46(11,12)36(4,5)6)21-22-30-31(44-47(13,14)37(7,8)9)26-32(42-33(38)19-16-2)35(30)45-24-18-23-41-27-34(39)40-10/h21-22,28-31H,15-20,23-27H2,1-14H3/b22-21+/t28-,29-,30+,31-/m1/s1
InChIKeyXUWIYQXKQFVVAP-RJRPOILSSA-N
XLogP10.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.20
LogP ≤ 510.43
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'}

Analyze [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
The IUPAC name of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate (CID 22883793) is [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate.
What is the SMILES notation for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
The canonical SMILES for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCOCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
The InChIKey is XUWIYQXKQFVVAP-RJRPOILSSA-N. The full InChI is InChI=1S/C37H70O7SSi2/c1-15-17-20-28(3)25-29(43-46(11,12)36(4,5)6)21-22-30-31(44-47(13,14)37(7,8)9)26-32(42-33(38)19-16-2)35(30)45-24-18-23-41-27-34(39)40-10/h21-22,28-31H,15-20,23-27H2,1-14H3/b22-21+/t28-,29-,30+,31-/m1/s1.
What are the key properties of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate has a molecular weight of 715.20 g/mol, XLogP of 10.43, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate is sourced from PubChem (CID 22883793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).