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

C16H16O3 — CID 102245159

IUPAC[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@H](C#Cc2ccccc2)OC1
InChIInChI=1S/C16H16O3/c1-13(17)18-11-15-8-10-16(19-12-15)9-7-14-5-3-2-4-6-14/h2-6,8,10,15-16H,11-12H2,1H3/t15-,16+/m1/s1
InChIKeyZZTMTLNWMLATIG-CVEARBPZSA-N
MW256.30 g/mol
LogP2.17
Rot. Bonds2

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

[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate (PubChem CID 102245159) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
PubChem CID102245159
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@H](C#Cc2ccccc2)OC1
InChIInChI=1S/C16H16O3/c1-13(17)18-11-15-8-10-16(19-12-15)9-7-14-5-3-2-4-6-14/h2-6,8,10,15-16H,11-12H2,1H3/t15-,16+/m1/s1
InChIKeyZZTMTLNWMLATIG-CVEARBPZSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758948
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid
CID 90355041
[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10869489
(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
CID 52940781
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
(2-oxo-4-phenylbut-3-ynyl) acetate
CID 146011375
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate
CID 10900866
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4E)-4-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]pentanoate
CID 16758381
[(2R,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl 4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyiminopentanoate
CID 6636784
benzonitrile;ethyl acetate;hydrate
CID 174550045

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate?
The IUPAC name of [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate (CID 102245159) is [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@H](C#Cc2ccccc2)OC1.
What is the InChIKey of [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate?
The InChIKey is ZZTMTLNWMLATIG-CVEARBPZSA-N. The full InChI is InChI=1S/C16H16O3/c1-13(17)18-11-15-8-10-16(19-12-15)9-7-14-5-3-2-4-6-14/h2-6,8,10,15-16H,11-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate?
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate has a molecular weight of 256.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate is sourced from PubChem (CID 102245159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).