methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate

C25H42O9Si — CID 59094724

IUPACmethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@](O)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H42O9Si/c1-17(27)33-22-18(14-21(29)31-7)13-20(34-25(22,30)24(5,6)11-10-12-26)15-19(28)16-32-35(8,9)23(2,3)4/h10-12,14,19-20,22,28,30H,13,15-16H2,1-9H3/b11-10+,18-14+/t19-,20+,22+,25-/m1/s1
InChIKeyZQIPZLOAEYFJLM-WAHLSRLJSA-N
MW514.69 g/mol
LogP3.05
Rot. Bonds10

About methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate (PubChem CID 59094724) has the molecular formula C25H42O9Si and a molecular weight of 514.69 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
PubChem CID59094724
Molecular FormulaC25H42O9Si
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@](O)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H42O9Si/c1-17(27)33-22-18(14-21(29)31-7)13-20(34-25(22,30)24(5,6)11-10-12-26)15-19(28)16-32-35(8,9)23(2,3)4/h10-12,14,19-20,22,28,30H,13,15-16H2,1-9H3/b11-10+,18-14+/t19-,20+,22+,25-/m1/s1
InChIKeyZQIPZLOAEYFJLM-WAHLSRLJSA-N
XLogP3.05
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate (CID 59094724) is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate is COC(=O)/C=C1\C[C@@H](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@](O)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The InChIKey is ZQIPZLOAEYFJLM-WAHLSRLJSA-N. The full InChI is InChI=1S/C25H42O9Si/c1-17(27)33-22-18(14-21(29)31-7)13-20(34-25(22,30)24(5,6)11-10-12-26)15-19(28)16-32-35(8,9)23(2,3)4/h10-12,14,19-20,22,28,30H,13,15-16H2,1-9H3/b11-10+,18-14+/t19-,20+,22+,25-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate has a molecular weight of 514.69 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate is sourced from PubChem (CID 59094724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).