[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate

C26H44O9Si — CID 67914212

IUPAC[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate
SMILESCCCCC1(O[Si](C)(C)C)C=CC(=O)C1C(O)/C=C/[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)(C)OC
InChIInChI=1S/C26H44O9Si/c1-10-11-15-26(35-36(7,8)9)16-14-21(30)24(26)20(29)12-13-22(33-19(3)28)23(17-32-18(2)27)34-25(4,5)31-6/h12-14,16,20,22-24,29H,10-11,15,17H2,1-9H3/b13-12+/t20?,22-,23+,24?,26?/m0/s1
InChIKeyQFCCNMRCKLCJOE-YBKBVUOESA-N
MW528.72 g/mol
LogP3.70
Rot. Bonds15

About [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate

[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate (PubChem CID 67914212) has the molecular formula C26H44O9Si and a molecular weight of 528.72 g/mol. Its IUPAC name is [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate
PubChem CID67914212
Molecular FormulaC26H44O9Si
Molecular Weight528.72 g/mol
Exact Mass528.28
IUPAC Name[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate
SMILESCCCCC1(O[Si](C)(C)C)C=CC(=O)C1C(O)/C=C/[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)(C)OC
InChIInChI=1S/C26H44O9Si/c1-10-11-15-26(35-36(7,8)9)16-14-21(30)24(26)20(29)12-13-22(33-19(3)28)23(17-32-18(2)27)34-25(4,5)31-6/h12-14,16,20,22-24,29H,10-11,15,17H2,1-9H3/b13-12+/t20?,22-,23+,24?,26?/m0/s1
InChIKeyQFCCNMRCKLCJOE-YBKBVUOESA-N
XLogP3.70
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate?
The IUPAC name of [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate (CID 67914212) is [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate.
What is the SMILES notation for [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate?
The canonical SMILES for [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate is CCCCC1(O[Si](C)(C)C)C=CC(=O)C1C(O)/C=C/[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)(C)OC.
What is the InChIKey of [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate?
The InChIKey is QFCCNMRCKLCJOE-YBKBVUOESA-N. The full InChI is InChI=1S/C26H44O9Si/c1-10-11-15-26(35-36(7,8)9)16-14-21(30)24(26)20(29)12-13-22(33-19(3)28)23(17-32-18(2)27)34-25(4,5)31-6/h12-14,16,20,22-24,29H,10-11,15,17H2,1-9H3/b13-12+/t20?,22-,23+,24?,26?/m0/s1.
What are the key properties of [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate?
[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate has a molecular weight of 528.72 g/mol, XLogP of 3.70, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate is sourced from PubChem (CID 67914212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).