[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H18O5 — CID 172704667

IUPAC[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=CO[C@H]1C=C[C@@H](c2ccc(O)cc2)O[C@@H]1COC(C)=O
InChIInChI=1S/C16H18O5/c1-3-19-15-9-8-14(12-4-6-13(18)7-5-12)21-16(15)10-20-11(2)17/h3-9,14-16,18H,1,10H2,2H3/t14-,15-,16+/m0/s1
InChIKeyDKRPLXBHCGWXKT-HRCADAONSA-N
MW290.32 g/mol
LogP2.48
Rot. Bonds5

About [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 172704667) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID172704667
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=CO[C@H]1C=C[C@@H](c2ccc(O)cc2)O[C@@H]1COC(C)=O
InChIInChI=1S/C16H18O5/c1-3-19-15-9-8-14(12-4-6-13(18)7-5-12)21-16(15)10-20-11(2)17/h3-9,14-16,18H,1,10H2,2H3/t14-,15-,16+/m0/s1
InChIKeyDKRPLXBHCGWXKT-HRCADAONSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 144652849
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2R,3S,6S)-3-acetyloxy-6-(3-tert-butyl-4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10882973
[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928557
[(2R,3S)-3-acetyloxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 118052431
dimethyl 5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 101367443
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 172704667) is [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=CO[C@H]1C=C[C@@H](c2ccc(O)cc2)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DKRPLXBHCGWXKT-HRCADAONSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-19-15-9-8-14(12-4-6-13(18)7-5-12)21-16(15)10-20-11(2)17/h3-9,14-16,18H,1,10H2,2H3/t14-,15-,16+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 290.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 172704667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).