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

C38H72O6Si2 — CID 69265491

IUPACbutyl 7-[(4R,5R)-2-acetyloxy-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(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H72O6Si2/c1-14-16-20-23-31(43-45(10,11)37(4,5)6)26-27-33-32(24-21-18-19-22-25-36(40)41-28-17-15-2)34(42-30(3)39)29-35(33)44-46(12,13)38(7,8)9/h26-27,31,33,35H,14-25,28-29H2,1-13H3/b27-26+/t31-,33+,35+/m0/s1
InChIKeyMAOIQLLVJBCSJF-GALCIAGZSA-N
MW681.16 g/mol
LogP11.42
Rot. Bonds21

About butyl 7-[(4R,5R)-2-acetyloxy-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-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 69265491) has the molecular formula C38H72O6Si2 and a molecular weight of 681.16 g/mol. Its IUPAC name is butyl 7-[(4R,5R)-2-acetyloxy-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-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID69265491
Molecular FormulaC38H72O6Si2
Molecular Weight681.16 g/mol
Exact Mass680.49
IUPAC Namebutyl 7-[(4R,5R)-2-acetyloxy-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(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H72O6Si2/c1-14-16-20-23-31(43-45(10,11)37(4,5)6)26-27-33-32(24-21-18-19-22-25-36(40)41-28-17-15-2)34(42-30(3)39)29-35(33)44-46(12,13)38(7,8)9/h26-27,31,33,35H,14-25,28-29H2,1-13H3/b27-26+/t31-,33+,35+/m0/s1
InChIKeyMAOIQLLVJBCSJF-GALCIAGZSA-N
XLogP11.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 511.42
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)-3-[tert-butyl(dimethyl)silyl]oxyoct-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)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate (CID 69265491) is butyl 7-[(4R,5R)-2-acetyloxy-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-acetyloxy-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-acetyloxy-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(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 butyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is MAOIQLLVJBCSJF-GALCIAGZSA-N. The full InChI is InChI=1S/C38H72O6Si2/c1-14-16-20-23-31(43-45(10,11)37(4,5)6)26-27-33-32(24-21-18-19-22-25-36(40)41-28-17-15-2)34(42-30(3)39)29-35(33)44-46(12,13)38(7,8)9/h26-27,31,33,35H,14-25,28-29H2,1-13H3/b27-26+/t31-,33+,35+/m0/s1.
What are the key properties of butyl 7-[(4R,5R)-2-acetyloxy-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-acetyloxy-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 681.16 g/mol, XLogP of 11.42, 21 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)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 69265491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).