phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate

C16H20O8 — CID 22885257

IUPACphenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCOC1O[C@H](C(=O)OCC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O8/c1-2-22-16-13(20)11(18)12(19)14(24-16)15(21)23-8-10(17)9-6-4-3-5-7-9/h3-7,11-14,16,18-20H,2,8H2,1H3/t11-,12-,13+,14-,16?/m0/s1
InChIKeyNBBKTFYLTKENEA-AKFOCJAPSA-N
MW340.33 g/mol
LogP-0.74
Rot. Bonds6

About phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate

phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 22885257) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namephenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID22885257
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namephenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCOC1O[C@H](C(=O)OCC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O8/c1-2-22-16-13(20)11(18)12(19)14(24-16)15(21)23-8-10(17)9-6-4-3-5-7-9/h3-7,11-14,16,18-20H,2,8H2,1H3/t11-,12-,13+,14-,16?/m0/s1
InChIKeyNBBKTFYLTKENEA-AKFOCJAPSA-N
XLogP-0.74
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 22885257) is phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate is CCOC1O[C@H](C(=O)OCC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is NBBKTFYLTKENEA-AKFOCJAPSA-N. The full InChI is InChI=1S/C16H20O8/c1-2-22-16-13(20)11(18)12(19)14(24-16)15(21)23-8-10(17)9-6-4-3-5-7-9/h3-7,11-14,16,18-20H,2,8H2,1H3/t11-,12-,13+,14-,16?/m0/s1.
What are the key properties of phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate?
phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 340.33 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 22885257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).