[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate

C8H14O8 — CID 21054043

IUPAC[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate
SMILESCO[C@](O)([C@H](O)C=O)[C@@](O)(CO)OC(C)=O
InChIInChI=1S/C8H14O8/c1-5(11)16-7(13,4-10)8(14,15-2)6(12)3-9/h3,6,10,12-14H,4H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyITYCZNQHKCVEKQ-BWZBUEFSSA-N
MW238.19 g/mol
LogP-2.87
Rot. Bonds6

About [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate

[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate (PubChem CID 21054043) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate
PubChem CID21054043
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate
SMILESCO[C@](O)([C@H](O)C=O)[C@@](O)(CO)OC(C)=O
InChIInChI=1S/C8H14O8/c1-5(11)16-7(13,4-10)8(14,15-2)6(12)3-9/h3,6,10,12-14H,4H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyITYCZNQHKCVEKQ-BWZBUEFSSA-N
XLogP-2.87
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate?
The IUPAC name of [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate (CID 21054043) is [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate is CO[C@](O)([C@H](O)C=O)[C@@](O)(CO)OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate?
The InChIKey is ITYCZNQHKCVEKQ-BWZBUEFSSA-N. The full InChI is InChI=1S/C8H14O8/c1-5(11)16-7(13,4-10)8(14,15-2)6(12)3-9/h3,6,10,12-14H,4H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate?
[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate has a molecular weight of 238.19 g/mol, XLogP of -2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 21054043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).