butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate

C40H76O6Si2 — CID 69265919

IUPACbutyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=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/C40H76O6Si2/c1-14-17-21-25-32(45-47(10,11)39(4,5)6)28-29-34-33(26-22-19-20-23-27-37(41)43-30-18-15-2)35(44-38(42)24-16-3)31-36(34)46-48(12,13)40(7,8)9/h28-29,32,34,36H,14-27,30-31H2,1-13H3/b29-28+/t32-,34+,36+/m0/s1
InChIKeyVWKBMUKWYHOQJO-ACJGWWQJSA-N
MW709.21 g/mol
LogP12.20
Rot. Bonds23

About butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate

butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 69265919) has the molecular formula C40H76O6Si2 and a molecular weight of 709.21 g/mol. Its IUPAC name is butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID69265919
Molecular FormulaC40H76O6Si2
Molecular Weight709.21 g/mol
Exact Mass708.52
IUPAC Namebutyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=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/C40H76O6Si2/c1-14-17-21-25-32(45-47(10,11)39(4,5)6)28-29-34-33(26-22-19-20-23-27-37(41)43-30-18-15-2)35(44-38(42)24-16-3)31-36(34)46-48(12,13)40(7,8)9/h28-29,32,34,36H,14-27,30-31H2,1-13H3/b29-28+/t32-,34+,36+/m0/s1
InChIKeyVWKBMUKWYHOQJO-ACJGWWQJSA-N
XLogP12.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.21
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The IUPAC name of butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate (CID 69265919) is butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The canonical SMILES for butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate is CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=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 butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is VWKBMUKWYHOQJO-ACJGWWQJSA-N. The full InChI is InChI=1S/C40H76O6Si2/c1-14-17-21-25-32(45-47(10,11)39(4,5)6)28-29-34-33(26-22-19-20-23-27-37(41)43-30-18-15-2)35(44-38(42)24-16-3)31-36(34)46-48(12,13)40(7,8)9/h28-29,32,34,36H,14-27,30-31H2,1-13H3/b29-28+/t32-,34+,36+/m0/s1.
What are the key properties of butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate has a molecular weight of 709.21 g/mol, XLogP of 12.20, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(4R,5R)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 69265919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).