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

C17H20O6 — CID 135030712

IUPAC[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCc2ccccc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O6/c1-12(18)20-11-16-15(22-13(2)19)8-9-17(23-16)21-10-14-6-4-3-5-7-14/h3-9,15-17H,10-11H2,1-2H3/t15-,16?,17+/m0/s1
InChIKeyWSUQBJMJHPJXQI-RPCGPGEBSA-N
MW320.34 g/mol
LogP1.98
Rot. Bonds6

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

[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 135030712) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID135030712
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCc2ccccc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O6/c1-12(18)20-11-16-15(22-13(2)19)8-9-17(23-16)21-10-14-6-4-3-5-7-14/h3-9,15-17H,10-11H2,1-2H3/t15-,16?,17+/m0/s1
InChIKeyWSUQBJMJHPJXQI-RPCGPGEBSA-N
XLogP1.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.98
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

[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 85372796
[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132602573
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813
(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
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6709735
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 135030712) is [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCc2ccccc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is WSUQBJMJHPJXQI-RPCGPGEBSA-N. The full InChI is InChI=1S/C17H20O6/c1-12(18)20-11-16-15(22-13(2)19)8-9-17(23-16)21-10-14-6-4-3-5-7-14/h3-9,15-17H,10-11H2,1-2H3/t15-,16?,17+/m0/s1.
What are the key properties of [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 320.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 135030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).