[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate

C13H24O7 — CID 141343493

IUPAC[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
SMILESCCCCO[C@@H]1[C@@H](OC)[C@H](O)[C@@H](COC(C)=O)O[C@@H]1O
InChIInChI=1S/C13H24O7/c1-4-5-6-18-12-11(17-3)10(15)9(20-13(12)16)7-19-8(2)14/h9-13,15-16H,4-7H2,1-3H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyXUUAUMNKCOLKBV-LBELIVKGSA-N
MW292.33 g/mol
LogP-0.17
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate (PubChem CID 141343493) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
PubChem CID141343493
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
SMILESCCCCO[C@@H]1[C@@H](OC)[C@H](O)[C@@H](COC(C)=O)O[C@@H]1O
InChIInChI=1S/C13H24O7/c1-4-5-6-18-12-11(17-3)10(15)9(20-13(12)16)7-19-8(2)14/h9-13,15-16H,4-7H2,1-3H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyXUUAUMNKCOLKBV-LBELIVKGSA-N
XLogP-0.17
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate (CID 141343493) is [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate is CCCCO[C@@H]1[C@@H](OC)[C@H](O)[C@@H](COC(C)=O)O[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate?
The InChIKey is XUUAUMNKCOLKBV-LBELIVKGSA-N. The full InChI is InChI=1S/C13H24O7/c1-4-5-6-18-12-11(17-3)10(15)9(20-13(12)16)7-19-8(2)14/h9-13,15-16H,4-7H2,1-3H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate has a molecular weight of 292.33 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 141343493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).