2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one

C17H30O3Si — CID 11289882

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one
SMILESCC1(C)OCC[C@@H](C(C)(C)C(=O)CCC#C[Si](C)(C)C)O1
InChIInChI=1S/C17H30O3Si/c1-16(2,15-11-12-19-17(3,4)20-15)14(18)10-8-9-13-21(5,6)7/h15H,8,10-12H2,1-7H3/t15-/m0/s1
InChIKeyTZHOBEJWABSIGL-HNNXBMFYSA-N
MW310.51 g/mol
LogP3.78
Rot. Bonds4

About 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one (PubChem CID 11289882) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one
PubChem CID11289882
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one
SMILESCC1(C)OCC[C@@H](C(C)(C)C(=O)CCC#C[Si](C)(C)C)O1
InChIInChI=1S/C17H30O3Si/c1-16(2,15-11-12-19-17(3,4)20-15)14(18)10-8-9-13-21(5,6)7/h15H,8,10-12H2,1-7H3/t15-/m0/s1
InChIKeyTZHOBEJWABSIGL-HNNXBMFYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methyloct-7-yn-3-one
CID 12119822
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one
CID 15549025
2,2-Dimethyl-5-(3-oxo-9-trimethylsilylnon-8-ynyl)-5-n-propyl-1,3-dioxane
CID 19373344
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one
CID 23249715
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
CID 54229070
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
CID 57287897
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-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylhept-6-yn-3-one
CID 140462925
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylhept-6-yn-3-one
CID 140462927
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-yn-3-one
CID 140462930
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylhex-5-yn-3-one
CID 140462931

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one (CID 11289882) is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one is CC1(C)OCC[C@@H](C(C)(C)C(=O)CCC#C[Si](C)(C)C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one?
The InChIKey is TZHOBEJWABSIGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-16(2,15-11-12-19-17(3,4)20-15)14(18)10-8-9-13-21(5,6)7/h15H,8,10-12H2,1-7H3/t15-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one?
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one has a molecular weight of 310.51 g/mol, XLogP of 3.78, 4 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-7-trimethylsilylhept-6-yn-3-one is sourced from PubChem (CID 11289882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).