[(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate

C16H18O6 — CID 10086462

IUPAC[(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccccc2)CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18O6/c1-10(17)20-9-15-16(21-11(2)18)13(19)8-14(22-15)12-6-4-3-5-7-12/h3-7,14-16H,8-9H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyWGJPKPZTXLNICQ-XHSDSOJGSA-N
MW306.31 g/mol
LogP1.58
Rot. Bonds4

About [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate

[(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate (PubChem CID 10086462) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate
PubChem CID10086462
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccccc2)CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18O6/c1-10(17)20-9-15-16(21-11(2)18)13(19)8-14(22-15)12-6-4-3-5-7-12/h3-7,14-16H,8-9H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyWGJPKPZTXLNICQ-XHSDSOJGSA-N
XLogP1.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate (CID 10086462) is [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2ccccc2)CC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate?
The InChIKey is WGJPKPZTXLNICQ-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H18O6/c1-10(17)20-9-15-16(21-11(2)18)13(19)8-14(22-15)12-6-4-3-5-7-12/h3-7,14-16H,8-9H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate?
[(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate has a molecular weight of 306.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-3-acetyloxy-4-oxo-6-phenyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10086462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).