(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one

C31H60O3Si3 — CID 10929810

IUPAC(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H60O3Si3/c1-15-16-17-19-25(33-36(11,12)30(2,3)4)21-22-27-26(20-18-23-35(8,9)10)28(32)24-29(27)34-37(13,14)31(5,6)7/h21-22,25-27,29H,15-17,19-20,24H2,1-14H3/b22-21+/t25-,26+,27+,29+/m0/s1
InChIKeyRFYILRCRHOUIGY-WWFDXTQCSA-N
MW565.08 g/mol
LogP9.38
Rot. Bonds11

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one (PubChem CID 10929810) has the molecular formula C31H60O3Si3 and a molecular weight of 565.08 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
PubChem CID10929810
Molecular FormulaC31H60O3Si3
Molecular Weight565.08 g/mol
Exact Mass564.39
IUPAC Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H60O3Si3/c1-15-16-17-19-25(33-36(11,12)30(2,3)4)21-22-27-26(20-18-23-35(8,9)10)28(32)24-29(27)34-37(13,14)31(5,6)7/h21-22,25-27,29H,15-17,19-20,24H2,1-14H3/b22-21+/t25-,26+,27+,29+/m0/s1
InChIKeyRFYILRCRHOUIGY-WWFDXTQCSA-N
XLogP9.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.08
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one (CID 10929810) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one is CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
The InChIKey is RFYILRCRHOUIGY-WWFDXTQCSA-N. The full InChI is InChI=1S/C31H60O3Si3/c1-15-16-17-19-25(33-36(11,12)30(2,3)4)21-22-27-26(20-18-23-35(8,9)10)28(32)24-29(27)34-37(13,14)31(5,6)7/h21-22,25-27,29H,15-17,19-20,24H2,1-14H3/b22-21+/t25-,26+,27+,29+/m0/s1.
What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one has a molecular weight of 565.08 g/mol, XLogP of 9.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one is sourced from PubChem (CID 10929810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).