[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate

C14H20O5 — CID 10611945

IUPAC[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESC#CCO[C@H]1C=C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C14H20O5/c1-5-8-17-12-7-6-10(15)11(19-12)9-18-13(16)14(2,3)4/h1,6-7,10-12,15H,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyLXJHYZPMMKKGCL-QJPTWQEYSA-N
MW268.31 g/mol
LogP0.87
Rot. Bonds4

About [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10611945) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10611945
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESC#CCO[C@H]1C=C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C14H20O5/c1-5-8-17-12-7-6-10(15)11(19-12)9-18-13(16)14(2,3)4/h1,6-7,10-12,15H,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyLXJHYZPMMKKGCL-QJPTWQEYSA-N
XLogP0.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 121370107
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
tert-butyl-[[(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane
CID 10787861
(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
CID 11748235
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
(2R,3S,6S)-6-[(E)-but-2-enoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 10852786
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788
[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11760061

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate (CID 10611945) is [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate is C#CCO[C@H]1C=C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LXJHYZPMMKKGCL-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-8-17-12-7-6-10(15)11(19-12)9-18-13(16)14(2,3)4/h1,6-7,10-12,15H,8-9H2,2-4H3/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 268.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10611945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).