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

C16H16O4 — CID 16758948

IUPAC[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C#Cc2ccccc2)C=CC1O
InChIInChI=1S/C16H16O4/c1-12(17)19-11-16-15(18)10-9-14(20-16)8-7-13-5-3-2-4-6-13/h2-6,9-10,14-16,18H,11H2,1H3
InChIKeyTZZDWDIHFRVLMR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.29
Rot. Bonds2

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

[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758948) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758948
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C#Cc2ccccc2)C=CC1O
InChIInChI=1S/C16H16O4/c1-12(17)19-11-16-15(18)10-9-14(20-16)8-7-13-5-3-2-4-6-13/h2-6,9-10,14-16,18H,11H2,1H3
InChIKeyTZZDWDIHFRVLMR-UHFFFAOYSA-N
XLogP1.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
CID 16758378
[(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
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101256997
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758948) is [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(C#Cc2ccccc2)C=CC1O.
What is the InChIKey of [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is TZZDWDIHFRVLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-12(17)19-11-16-15(18)10-9-14(20-16)8-7-13-5-3-2-4-6-13/h2-6,9-10,14-16,18H,11H2,1H3.
What are the key properties of [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 272.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).