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

C20H31IO5Si — CID 11202938

IUPAC(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)CC(=O)/C=C\I
InChIInChI=1S/C20H31IO5Si/c1-5-27(6-2,7-3)26-20(4,18(23)15-16(22)12-14-21)13-11-17-9-8-10-19(24)25-17/h8,10-14,17-18,23H,5-7,9,15H2,1-4H3/b13-11+,14-12-/t17-,18-,20-/m1/s1
InChIKeyZILPBNMUKPCHCW-NYXFBWFZSA-N
MW506.45 g/mol
LogP4.46
Rot. Bonds11

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

(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11202938) has the molecular formula C20H31IO5Si and a molecular weight of 506.45 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID11202938
Molecular FormulaC20H31IO5Si
Molecular Weight506.45 g/mol
Exact Mass506.10
IUPAC Name(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)CC(=O)/C=C\I
InChIInChI=1S/C20H31IO5Si/c1-5-27(6-2,7-3)26-20(4,18(23)15-16(22)12-14-21)13-11-17-9-8-10-19(24)25-17/h8,10-14,17-18,23H,5-7,9,15H2,1-4H3/b13-11+,14-12-/t17-,18-,20-/m1/s1
InChIKeyZILPBNMUKPCHCW-NYXFBWFZSA-N
XLogP4.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (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) is (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)CC(=O)/C=C\I.
What is the InChIKey of (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is ZILPBNMUKPCHCW-NYXFBWFZSA-N. The full InChI is InChI=1S/C20H31IO5Si/c1-5-27(6-2,7-3)26-20(4,18(23)15-16(22)12-14-21)13-11-17-9-8-10-19(24)25-17/h8,10-14,17-18,23H,5-7,9,15H2,1-4H3/b13-11+,14-12-/t17-,18-,20-/m1/s1.
What are the key properties of (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 506.45 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11202938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).