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

C40H76O6Si2 — CID 69266580

IUPACbutyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1=C(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H76O6Si2/c1-15-17-23-31(3)29-33(45-47(11,12)39(5,6)7)26-27-35-34(24-21-19-20-22-25-38(42)43-28-18-16-2)36(44-32(4)41)30-37(35)46-48(13,14)40(8,9)10/h26-27,31,33,35,37H,15-25,28-30H2,1-14H3/b27-26+/t31-,33+,35+,37+/m0/s1
InChIKeyUJRAUAMPUQMRHV-CAFMNRRFSA-N
MW709.21 g/mol
LogP12.06
Rot. Bonds22

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

butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 69266580) has the molecular formula C40H76O6Si2 and a molecular weight of 709.21 g/mol. Its IUPAC name is butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID69266580
Molecular FormulaC40H76O6Si2
Molecular Weight709.21 g/mol
Exact Mass708.52
IUPAC Namebutyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1=C(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H76O6Si2/c1-15-17-23-31(3)29-33(45-47(11,12)39(5,6)7)26-27-35-34(24-21-19-20-22-25-38(42)43-28-18-16-2)36(44-32(4)41)30-37(35)46-48(13,14)40(8,9)10/h26-27,31,33,35,37H,15-25,28-30H2,1-14H3/b27-26+/t31-,33+,35+,37+/m0/s1
InChIKeyUJRAUAMPUQMRHV-CAFMNRRFSA-N
XLogP12.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.21
LogP ≤ 512.06
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate?
The IUPAC name of butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate (CID 69266580) is butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate?
The canonical SMILES for butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate is CCCCOC(=O)CCCCCCC1=C(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is UJRAUAMPUQMRHV-CAFMNRRFSA-N. The full InChI is InChI=1S/C40H76O6Si2/c1-15-17-23-31(3)29-33(45-47(11,12)39(5,6)7)26-27-35-34(24-21-19-20-22-25-38(42)43-28-18-16-2)36(44-32(4)41)30-37(35)46-48(13,14)40(8,9)10/h26-27,31,33,35,37H,15-25,28-30H2,1-14H3/b27-26+/t31-,33+,35+,37+/m0/s1.
What are the key properties of butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate?
butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate has a molecular weight of 709.21 g/mol, XLogP of 12.06, 22 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-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 69266580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).