[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate

C9H16O8 — CID 67642671

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
SMILESCO[C@]1(OC(C)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O8/c1-4(11)16-9(15-2)8(14)7(13)6(12)5(3-10)17-9/h5-8,10,12-14H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1
InChIKeyVYJMTIGNOOWMHL-QMGXLNLGSA-N
MW252.22 g/mol
LogP-2.68
Rot. Bonds3

About [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate

[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate (PubChem CID 67642671) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
PubChem CID67642671
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
SMILESCO[C@]1(OC(C)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O8/c1-4(11)16-9(15-2)8(14)7(13)6(12)5(3-10)17-9/h5-8,10,12-14H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1
InChIKeyVYJMTIGNOOWMHL-QMGXLNLGSA-N
XLogP-2.68
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate (CID 67642671) is [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate is CO[C@]1(OC(C)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate?
The InChIKey is VYJMTIGNOOWMHL-QMGXLNLGSA-N. The full InChI is InChI=1S/C9H16O8/c1-4(11)16-9(15-2)8(14)7(13)6(12)5(3-10)17-9/h5-8,10,12-14H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate?
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate has a molecular weight of 252.22 g/mol, XLogP of -2.68, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate is sourced from PubChem (CID 67642671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).