(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol

C13H22O3Si — CID 11064992

IUPAC(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-7-11-12(16-13(2,3)15-11)10(14)8-9-17(4,5)6/h7,10-12,14H,1H2,2-6H3/t10-,11+,12-/m0/s1
InChIKeySNKBMILKUSXOKU-TUAOUCFPSA-N
MW254.40 g/mol
LogP1.93
Rot. Bonds2

About (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol

(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 11064992) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID11064992
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-7-11-12(16-13(2,3)15-11)10(14)8-9-17(4,5)6/h7,10-12,14H,1H2,2-6H3/t10-,11+,12-/m0/s1
InChIKeySNKBMILKUSXOKU-TUAOUCFPSA-N
XLogP1.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 11064992) is (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol is C=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is SNKBMILKUSXOKU-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-7-11-12(16-13(2,3)15-11)10(14)8-9-17(4,5)6/h7,10-12,14H,1H2,2-6H3/t10-,11+,12-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 254.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 11064992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).