[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H18F2O6 — CID 101009555

IUPAC[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C(F)(F)C(=O)c2ccccc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H18F2O6/c1-11(21)24-10-15-14(25-12(2)22)8-9-16(26-15)18(19,20)17(23)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15+,16?/m0/s1
InChIKeyDXLYYIFKZUTTQA-QMRHZFGWSA-N
MW368.33 g/mol
LogP2.32
Rot. Bonds6

About [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101009555) has the molecular formula C18H18F2O6 and a molecular weight of 368.33 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101009555
Molecular FormulaC18H18F2O6
Molecular Weight368.33 g/mol
Exact Mass368.11
IUPAC Name[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C(F)(F)C(=O)c2ccccc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H18F2O6/c1-11(21)24-10-15-14(25-12(2)22)8-9-16(26-15)18(19,20)17(23)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15+,16?/m0/s1
InChIKeyDXLYYIFKZUTTQA-QMRHZFGWSA-N
XLogP2.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102001872
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
(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
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[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
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6612652
[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122220039

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101009555) is [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C(F)(F)C(=O)c2ccccc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DXLYYIFKZUTTQA-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H18F2O6/c1-11(21)24-10-15-14(25-12(2)22)8-9-16(26-15)18(19,20)17(23)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15+,16?/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 368.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxo-2-phenylethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).