[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate

C8H14O8 — CID 21054039

IUPAC[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate
SMILESCO[C@]1(O)[C@@H](O)[C@@H](O)OC[C@]1(O)OC(C)=O
InChIInChI=1S/C8H14O8/c1-4(9)16-7(12)3-15-6(11)5(10)8(7,13)14-2/h5-6,10-13H,3H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyZDANQADPBXXRMH-DKXJUACHSA-N
MW238.19 g/mol
LogP-2.72
Rot. Bonds2

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

[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate (PubChem CID 21054039) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate
PubChem CID21054039
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate
SMILESCO[C@]1(O)[C@@H](O)[C@@H](O)OC[C@]1(O)OC(C)=O
InChIInChI=1S/C8H14O8/c1-4(9)16-7(12)3-15-6(11)5(10)8(7,13)14-2/h5-6,10-13H,3H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyZDANQADPBXXRMH-DKXJUACHSA-N
XLogP-2.72
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-2.72
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 [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate (CID 21054039) is [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate is CO[C@]1(O)[C@@H](O)[C@@H](O)OC[C@]1(O)OC(C)=O.
What is the InChIKey of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate?
The InChIKey is ZDANQADPBXXRMH-DKXJUACHSA-N. The full InChI is InChI=1S/C8H14O8/c1-4(9)16-7(12)3-15-6(11)5(10)8(7,13)14-2/h5-6,10-13H,3H2,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate?
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate has a molecular weight of 238.19 g/mol, XLogP of -2.72, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 21054039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).