2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one

C18H32O3Si — CID 15549025

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one
SMILESCC1(C)OCC[C@@H](C(C)(C)C(=O)CCCC#C[Si](C)(C)C)O1
InChIInChI=1S/C18H32O3Si/c1-17(2,16-12-13-20-18(3,4)21-16)15(19)11-9-8-10-14-22(5,6)7/h16H,8-9,11-13H2,1-7H3/t16-/m0/s1
InChIKeyYEZFWZSTNUTZOJ-INIZCTEOSA-N
MW324.54 g/mol
LogP4.17
Rot. Bonds5

About 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one (PubChem CID 15549025) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one
PubChem CID15549025
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one
SMILESCC1(C)OCC[C@@H](C(C)(C)C(=O)CCCC#C[Si](C)(C)C)O1
InChIInChI=1S/C18H32O3Si/c1-17(2,16-12-13-20-18(3,4)21-16)15(19)11-9-8-10-14-22(5,6)7/h16H,8-9,11-13H2,1-7H3/t16-/m0/s1
InChIKeyYEZFWZSTNUTZOJ-INIZCTEOSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one
CID 11289882
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methyloct-7-yn-3-one
CID 12119822
2,2-Dimethyl-5-(3-oxo-9-trimethylsilylnon-8-ynyl)-5-n-propyl-1,3-dioxane
CID 19373344
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-6-trimethylsilylhexan-3-one
CID 71192173
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-6-yn-3-one
CID 140462923
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-yn-3-one
CID 140462930
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methyloct-6-yn-3-one
CID 140462932
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methyloct-6-yn-3-one
CID 140462937
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methyloct-7-yn-3-one
CID 140462940
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-7-yn-3-one
CID 140462942
2-(1,5-Dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one
CID 142257585
2-(6,10-Dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one
CID 142257598

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one (CID 15549025) is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one is CC1(C)OCC[C@@H](C(C)(C)C(=O)CCCC#C[Si](C)(C)C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one?
The InChIKey is YEZFWZSTNUTZOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-17(2,16-12-13-20-18(3,4)21-16)15(19)11-9-8-10-14-22(5,6)7/h16H,8-9,11-13H2,1-7H3/t16-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one?
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one has a molecular weight of 324.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one is sourced from PubChem (CID 15549025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).