[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate

C18H20O7 — CID 3082526

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H20O7/c19-9-13-15(21)16(22)17(23)18(24-13)25-14(20)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13,15-19,21-23H,8-9H2/t13-,15-,16+,17-,18+/m1/s1
InChIKeyGSDPAPPLJYQPKZ-LHKMKVQPSA-N
MW348.35 g/mol
LogP-0.27
Rot. Bonds4

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate (PubChem CID 3082526) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate
PubChem CID3082526
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H20O7/c19-9-13-15(21)16(22)17(23)18(24-13)25-14(20)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13,15-19,21-23H,8-9H2/t13-,15-,16+,17-,18+/m1/s1
InChIKeyGSDPAPPLJYQPKZ-LHKMKVQPSA-N
XLogP-0.27
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate (CID 3082526) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate is O=C(Cc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate?
The InChIKey is GSDPAPPLJYQPKZ-LHKMKVQPSA-N. The full InChI is InChI=1S/C18H20O7/c19-9-13-15(21)16(22)17(23)18(24-13)25-14(20)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13,15-19,21-23H,8-9H2/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate has a molecular weight of 348.35 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 3082526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).