[(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate

C53H67IO6Si2 — CID 71524480

IUPAC[(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate
SMILESCC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)CI)=C\[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H67IO6Si2/c1-40(30-32-49(55)59-48-31-33-50(56)60-51(48)42(3)36-41(2)38-54)37-43(39-58-62(53(7,8)9,46-26-18-12-19-27-46)47-28-20-13-21-29-47)34-35-57-61(52(4,5)6,44-22-14-10-15-23-44)45-24-16-11-17-25-45/h10-33,37,41-43,48,51H,34-36,38-39H2,1-9H3/b32-30+,40-37+/t41-,42+,43+,48-,51-/m1/s1
InChIKeyXMJKMVDDFXFNPP-RDPNPSETSA-N
MW983.19 g/mol
LogP10.14
Rot. Bonds19

About [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate

[(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate (PubChem CID 71524480) has the molecular formula C53H67IO6Si2 and a molecular weight of 983.19 g/mol. Its IUPAC name is [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate
PubChem CID71524480
Molecular FormulaC53H67IO6Si2
Molecular Weight983.19 g/mol
Exact Mass982.35
IUPAC Name[(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate
SMILESCC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)CI)=C\[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H67IO6Si2/c1-40(30-32-49(55)59-48-31-33-50(56)60-51(48)42(3)36-41(2)38-54)37-43(39-58-62(53(7,8)9,46-26-18-12-19-27-46)47-28-20-13-21-29-47)34-35-57-61(52(4,5)6,44-22-14-10-15-23-44)45-24-16-11-17-25-45/h10-33,37,41-43,48,51H,34-36,38-39H2,1-9H3/b32-30+,40-37+/t41-,42+,43+,48-,51-/m1/s1
InChIKeyXMJKMVDDFXFNPP-RDPNPSETSA-N
XLogP10.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.19
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate?
The IUPAC name of [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate (CID 71524480) is [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate?
The canonical SMILES for [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate is CC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)CI)=C\[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate?
The InChIKey is XMJKMVDDFXFNPP-RDPNPSETSA-N. The full InChI is InChI=1S/C53H67IO6Si2/c1-40(30-32-49(55)59-48-31-33-50(56)60-51(48)42(3)36-41(2)38-54)37-43(39-58-62(53(7,8)9,46-26-18-12-19-27-46)47-28-20-13-21-29-47)34-35-57-61(52(4,5)6,44-22-14-10-15-23-44)45-24-16-11-17-25-45/h10-33,37,41-43,48,51H,34-36,38-39H2,1-9H3/b32-30+,40-37+/t41-,42+,43+,48-,51-/m1/s1.
What are the key properties of [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate?
[(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate has a molecular weight of 983.19 g/mol, XLogP of 10.14, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2S,4R)-5-iodo-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 71524480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).