[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate

C13H24O6 — CID 90360142

IUPAC[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate
SMILESCCCCO[C@H]1C(C)O[C@@H](OC)[C@@H](OC(C)=O)C1O
InChIInChI=1S/C13H24O6/c1-5-6-7-17-11-8(2)18-13(16-4)12(10(11)15)19-9(3)14/h8,10-13,15H,5-7H2,1-4H3/t8?,10?,11-,12-,13+/m0/s1
InChIKeyLBKLPFLSGXDWHE-RWBZJECHSA-N
MW276.33 g/mol
LogP0.86
Rot. Bonds6

About [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate

[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate (PubChem CID 90360142) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate
PubChem CID90360142
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate
SMILESCCCCO[C@H]1C(C)O[C@@H](OC)[C@@H](OC(C)=O)C1O
InChIInChI=1S/C13H24O6/c1-5-6-7-17-11-8(2)18-13(16-4)12(10(11)15)19-9(3)14/h8,10-13,15H,5-7H2,1-4H3/t8?,10?,11-,12-,13+/m0/s1
InChIKeyLBKLPFLSGXDWHE-RWBZJECHSA-N
XLogP0.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 15043215
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-methoxy-3,6-dimethyloxan-4-yl] acetate
CID 158380214
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 163076646
[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate (CID 90360142) is [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate is CCCCO[C@H]1C(C)O[C@@H](OC)[C@@H](OC(C)=O)C1O.
What is the InChIKey of [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
The InChIKey is LBKLPFLSGXDWHE-RWBZJECHSA-N. The full InChI is InChI=1S/C13H24O6/c1-5-6-7-17-11-8(2)18-13(16-4)12(10(11)15)19-9(3)14/h8,10-13,15H,5-7H2,1-4H3/t8?,10?,11-,12-,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate has a molecular weight of 276.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 90360142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).