(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol

C16H28O5Si — CID 101386413

IUPAC(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESC=C[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C16H28O5Si/c1-9-13-14(12(17)10-11-22(6,7)8)21-16(3,19-5)15(2,18-4)20-13/h9,12-14,17H,1H2,2-8H3/t12-,13+,14+,15-,16-/m0/s1
InChIKeyJXHWYZKFNLIFGO-OTJKEOIZSA-N
MW328.48 g/mol
LogP1.92
Rot. Bonds4

About (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol

(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 101386413) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID101386413
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESC=C[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C16H28O5Si/c1-9-13-14(12(17)10-11-22(6,7)8)21-16(3,19-5)15(2,18-4)20-13/h9,12-14,17H,1H2,2-8H3/t12-,13+,14+,15-,16-/m0/s1
InChIKeyJXHWYZKFNLIFGO-OTJKEOIZSA-N
XLogP1.92
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-methyl-4-(2-trimethylsilylethoxymethoxy)-3,4-dihydro-2H-pyran-3-ol
CID 134971279
(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 11064992
(3S,4R)-8-(oxan-2-yloxy)-3-(2-trimethylsilylethoxymethoxy)oct-1-en-6-yn-4-ol
CID 11245681
(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
CID 11543406
(1R,2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-trimethylsilylbut-3-yn-2-ol
CID 101568044

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 101386413) is (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol is C=C[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1[C@@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is JXHWYZKFNLIFGO-OTJKEOIZSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-9-13-14(12(17)10-11-22(6,7)8)21-16(3,19-5)15(2,18-4)20-13/h9,12-14,17H,1H2,2-8H3/t12-,13+,14+,15-,16-/m0/s1.
What are the key properties of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 328.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 101386413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).