[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate

C14H18O6 — CID 10516994

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate
SMILESC[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O6/c1-8-11(16)12(17)13(18)14(19-8)20-10(15)7-9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11-,12+,13+,14-/m0/s1
InChIKeyHHIYFURVKQDJLD-CNJBRALLSA-N
MW282.29 g/mol
LogP-0.40
Rot. Bonds3

About [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate (PubChem CID 10516994) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate
PubChem CID10516994
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate
SMILESC[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O6/c1-8-11(16)12(17)13(18)14(19-8)20-10(15)7-9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11-,12+,13+,14-/m0/s1
InChIKeyHHIYFURVKQDJLD-CNJBRALLSA-N
XLogP-0.40
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate (CID 10516994) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate is C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate?
The InChIKey is HHIYFURVKQDJLD-CNJBRALLSA-N. The full InChI is InChI=1S/C14H18O6/c1-8-11(16)12(17)13(18)14(19-8)20-10(15)7-9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11-,12+,13+,14-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate has a molecular weight of 282.29 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate is sourced from PubChem (CID 10516994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).