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

C11H16O4 — CID 25170494

IUPAC[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)C=C[C@H]1O
InChIInChI=1S/C11H16O4/c1-3-4-11-10(13)6-5-9(15-11)7-14-8(2)12/h3,5-6,9-11,13H,1,4,7H2,2H3/t9-,10+,11+/m0/s1
InChIKeyISSXGPJXZWSDQA-HBNTYKKESA-N
MW212.24 g/mol
LogP0.81
Rot. Bonds4

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

[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 25170494) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID25170494
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)C=C[C@H]1O
InChIInChI=1S/C11H16O4/c1-3-4-11-10(13)6-5-9(15-11)7-14-8(2)12/h3,5-6,9-11,13H,1,4,7H2,2H3/t9-,10+,11+/m0/s1
InChIKeyISSXGPJXZWSDQA-HBNTYKKESA-N
XLogP0.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11071618
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 71818668
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(2R,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 14308101
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2R,3S,6R)-3-(2,2-dimethylpropanoyloxy)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 11782724
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-methoxy-4-prop-2-enyloxan-2-yl]methyl acetate
CID 10871649
(3-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl)methanol
CID 130142749
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 25170494) is [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate is C=CC[C@H]1O[C@H](COC(C)=O)C=C[C@H]1O.
What is the InChIKey of [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is ISSXGPJXZWSDQA-HBNTYKKESA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-11-10(13)6-5-9(15-11)7-14-8(2)12/h3,5-6,9-11,13H,1,4,7H2,2H3/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 212.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 25170494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).