2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one

C26H44O5Si2 — CID 134831938

IUPAC2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
SMILESC#CC(=O)C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(/C=C/C1CC=CC(=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C26H44O5Si2/c1-9-22(27)21-24(30-32(10-2,11-3)12-4)26(8,31-33(13-5,14-6)15-7)20-19-23-17-16-18-25(28)29-23/h1,16,18-20,23-24H,10-15,17,21H2,2-8H3/b20-19+/t23?,24-,26-/m1/s1
InChIKeyXDABYXNZESOPLO-HOMBNQINSA-N
MW492.81 g/mol
LogP6.18
Rot. Bonds15

About 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one

2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one (PubChem CID 134831938) has the molecular formula C26H44O5Si2 and a molecular weight of 492.81 g/mol. Its IUPAC name is 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
PubChem CID134831938
Molecular FormulaC26H44O5Si2
Molecular Weight492.81 g/mol
Exact Mass492.27
IUPAC Name2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
SMILESC#CC(=O)C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(/C=C/C1CC=CC(=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C26H44O5Si2/c1-9-22(27)21-24(30-32(10-2,11-3)12-4)26(8,31-33(13-5,14-6)15-7)20-19-23-17-16-18-25(28)29-23/h1,16,18-20,23-24H,10-15,17,21H2,2-8H3/b20-19+/t23?,24-,26-/m1/s1
InChIKeyXDABYXNZESOPLO-HOMBNQINSA-N
XLogP6.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(E)-2-[(4R,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 11164771
(2R)-2-[(E)-2-[(4S,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 101383052
(E,3R,4R)-4-methyl-6-(6-oxo-2,3-dihydropyran-2-yl)-3,4-bis(triethylsilyloxy)hex-5-enal
CID 134832154
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
(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
ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate
CID 46933711
(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
(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
(2R)-2-[2-[(4S,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 177391932
(2R)-2-[2-[(4R,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 177487440

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one (CID 134831938) is 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one is C#CC(=O)C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(/C=C/C1CC=CC(=O)O1)O[Si](CC)(CC)CC.
What is the InChIKey of 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
The InChIKey is XDABYXNZESOPLO-HOMBNQINSA-N. The full InChI is InChI=1S/C26H44O5Si2/c1-9-22(27)21-24(30-32(10-2,11-3)12-4)26(8,31-33(13-5,14-6)15-7)20-19-23-17-16-18-25(28)29-23/h1,16,18-20,23-24H,10-15,17,21H2,2-8H3/b20-19+/t23?,24-,26-/m1/s1.
What are the key properties of 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one has a molecular weight of 492.81 g/mol, XLogP of 6.18, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134831938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).