[(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate

C17H22O8 — CID 44561021

IUPAC[(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
InChIKeyIYJMKTZAMJWCQH-JLHDYFKBSA-N
MW354.36 g/mol
LogP0.18
Rot. Bonds5

About [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate

[(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate (PubChem CID 44561021) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate
PubChem CID44561021
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name[(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
InChIKeyIYJMKTZAMJWCQH-JLHDYFKBSA-N
XLogP0.18
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate (CID 44561021) is [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate?
The InChIKey is IYJMKTZAMJWCQH-JLHDYFKBSA-N. The full InChI is InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate?
[(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate has a molecular weight of 354.36 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-methylbenzoate is sourced from PubChem (CID 44561021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).