(2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one

C26H45IO5Si2 — CID 101217865

IUPAC(2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@H](CC(=O)/C=C\I)[C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C26H45IO5Si2/c1-8-33(9-2,10-3)31-24(21-22(28)18-20-27)26(7,32-34(11-4,12-5)13-6)19-17-23-15-14-16-25(29)30-23/h14,16-20,23-24H,8-13,15,21H2,1-7H3/b19-17+,20-18-/t23-,24-,26-/m1/s1
InChIKeyNEISZNYOOJPMCV-ISQAKDIPSA-N
MW620.72 g/mol
LogP7.49
Rot. Bonds16

About (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 101217865) has the molecular formula C26H45IO5Si2 and a molecular weight of 620.72 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID101217865
Molecular FormulaC26H45IO5Si2
Molecular Weight620.72 g/mol
Exact Mass620.19
IUPAC Name(2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@H](CC(=O)/C=C\I)[C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C26H45IO5Si2/c1-8-33(9-2,10-3)31-24(21-22(28)18-20-27)26(7,32-34(11-4,12-5)13-6)19-17-23-15-14-16-25(29)30-23/h14,16-20,23-24H,8-13,15,21H2,1-7H3/b19-17+,20-18-/t23-,24-,26-/m1/s1
InChIKeyNEISZNYOOJPMCV-ISQAKDIPSA-N
XLogP7.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 134831938
(E,3R,4R)-4-methyl-6-(6-oxo-2,3-dihydropyran-2-yl)-3,4-bis(triethylsilyloxy)hex-5-enal
CID 134832154
methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 155618864
tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate
CID 10937878
[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohex-2-en-1-yl] acetate
CID 11055207
(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11202938
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-3-methyl-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11285603
(E,3R,4R)-4-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-3,4-bis(triethylsilyloxy)hex-5-enal
CID 11442750
(2R)-2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 11443283
(2R)-2-[(1E,3R,4R,7E)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 101217867
methyl (Z,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate
CID 101346150
methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate
CID 101346154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one (CID 101217865) is (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@H](CC(=O)/C=C\I)[C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](CC)(CC)CC.
What is the InChIKey of (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is NEISZNYOOJPMCV-ISQAKDIPSA-N. The full InChI is InChI=1S/C26H45IO5Si2/c1-8-33(9-2,10-3)31-24(21-22(28)18-20-27)26(7,32-34(11-4,12-5)13-6)19-17-23-15-14-16-25(29)30-23/h14,16-20,23-24H,8-13,15,21H2,1-7H3/b19-17+,20-18-/t23-,24-,26-/m1/s1.
What are the key properties of (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 620.72 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4R,7Z)-8-iodo-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 101217865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).