[(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate

C16H26O5 — CID 11011959

IUPAC[(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@H](O)[C@H](COC(=O)C(C)(C)C)[C@@H](C=C)OCOC
InChIInChI=1S/C16H26O5/c1-7-9-13(17)12(14(8-2)21-11-19-6)10-20-15(18)16(3,4)5/h1,8,12-14,17H,2,9-11H2,3-6H3/t12-,13+,14+/m0/s1
InChIKeyYSDXUZSDEJYULL-BFHYXJOUSA-N
MW298.38 g/mol
LogP1.75
Rot. Bonds9

About [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate

[(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate (PubChem CID 11011959) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
PubChem CID11011959
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@H](O)[C@H](COC(=O)C(C)(C)C)[C@@H](C=C)OCOC
InChIInChI=1S/C16H26O5/c1-7-9-13(17)12(14(8-2)21-11-19-6)10-20-15(18)16(3,4)5/h1,8,12-14,17H,2,9-11H2,3-6H3/t12-,13+,14+/m0/s1
InChIKeyYSDXUZSDEJYULL-BFHYXJOUSA-N
XLogP1.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate (CID 11011959) is [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate is C#CC[C@@H](O)[C@H](COC(=O)C(C)(C)C)[C@@H](C=C)OCOC.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
The InChIKey is YSDXUZSDEJYULL-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H26O5/c1-7-9-13(17)12(14(8-2)21-11-19-6)10-20-15(18)16(3,4)5/h1,8,12-14,17H,2,9-11H2,3-6H3/t12-,13+,14+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate?
[(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate has a molecular weight of 298.38 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11011959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).