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

C30H52O9Si — CID 67914208

IUPAC[(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
SMILESCCCCCCCCC1(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/C30H52O9Si/c1-10-11-12-13-14-15-19-30(39-40(7,8)9)20-18-25(34)28(30)24(33)16-17-26(37-23(3)32)27(21-36-22(2)31)38-29(4,5)35-6/h16-18,20,24,26-28,33H,10-15,19,21H2,1-9H3/b17-16+/t24?,26-,27+,28?,30?/m0/s1
InChIKeyODRPTAOOYIVUGJ-IHJVVPBISA-N
MW584.82 g/mol
LogP5.26
Rot. Bonds19

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

[(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate (PubChem CID 67914208) has the molecular formula C30H52O9Si and a molecular weight of 584.82 g/mol. Its IUPAC name is [(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
PubChem CID67914208
Molecular FormulaC30H52O9Si
Molecular Weight584.82 g/mol
Exact Mass584.34
IUPAC Name[(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
SMILESCCCCCCCCC1(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/C30H52O9Si/c1-10-11-12-13-14-15-19-30(39-40(7,8)9)20-18-25(34)28(30)24(33)16-17-26(37-23(3)32)27(21-36-22(2)31)38-29(4,5)35-6/h16-18,20,24,26-28,33H,10-15,19,21H2,1-9H3/b17-16+/t24?,26-,27+,28?,30?/m0/s1
InChIKeyODRPTAOOYIVUGJ-IHJVVPBISA-N
XLogP5.26
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
The IUPAC name of [(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate (CID 67914208) is [(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate.
What is the SMILES notation for [(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
The canonical SMILES for [(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate is CCCCCCCCC1(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-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
The InChIKey is ODRPTAOOYIVUGJ-IHJVVPBISA-N. The full InChI is InChI=1S/C30H52O9Si/c1-10-11-12-13-14-15-19-30(39-40(7,8)9)20-18-25(34)28(30)24(33)16-17-26(37-23(3)32)27(21-36-22(2)31)38-29(4,5)35-6/h16-18,20,24,26-28,33H,10-15,19,21H2,1-9H3/b17-16+/t24?,26-,27+,28?,30?/m0/s1.
What are the key properties of [(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
[(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate has a molecular weight of 584.82 g/mol, XLogP of 5.26, 19 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-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate is sourced from PubChem (CID 67914208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).