2-butoxy-4,6-dimethyloxane-3,4,5-triol

C11H22O5 — CID 162936951

IUPAC2-butoxy-4,6-dimethyloxane-3,4,5-triol
SMILESCCCCOC1OC(C)C(O)C(C)(O)C1O
InChIInChI=1S/C11H22O5/c1-4-5-6-15-10-9(13)11(3,14)8(12)7(2)16-10/h7-10,12-14H,4-6H2,1-3H3
InChIKeyKOASSBQKBFHBBF-UHFFFAOYSA-N
MW234.29 g/mol
LogP0.02
Rot. Bonds4

About 2-butoxy-4,6-dimethyloxane-3,4,5-triol

2-butoxy-4,6-dimethyloxane-3,4,5-triol (PubChem CID 162936951) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-butoxy-4,6-dimethyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-butoxy-4,6-dimethyloxane-3,4,5-triol
PubChem CID162936951
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name2-butoxy-4,6-dimethyloxane-3,4,5-triol
SMILESCCCCOC1OC(C)C(O)C(C)(O)C1O
InChIInChI=1S/C11H22O5/c1-4-5-6-15-10-9(13)11(3,14)8(12)7(2)16-10/h7-10,12-14H,4-6H2,1-3H3
InChIKeyKOASSBQKBFHBBF-UHFFFAOYSA-N
XLogP0.02
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-methyloxirane
CID 87674208
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-6-butoxy-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162965326
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
CID 158623366
(3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101390181
(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 154992776
(2S,3S,4S,5S,6R)-2,5-dimethyl-6-propoxyoxane-3,4-diol
CID 122522436
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4,6-dimethyloxane-3,4,5-triol?
The IUPAC name of 2-butoxy-4,6-dimethyloxane-3,4,5-triol (CID 162936951) is 2-butoxy-4,6-dimethyloxane-3,4,5-triol.
What is the SMILES notation for 2-butoxy-4,6-dimethyloxane-3,4,5-triol?
The canonical SMILES for 2-butoxy-4,6-dimethyloxane-3,4,5-triol is CCCCOC1OC(C)C(O)C(C)(O)C1O.
What is the InChIKey of 2-butoxy-4,6-dimethyloxane-3,4,5-triol?
The InChIKey is KOASSBQKBFHBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5/c1-4-5-6-15-10-9(13)11(3,14)8(12)7(2)16-10/h7-10,12-14H,4-6H2,1-3H3.
What are the key properties of 2-butoxy-4,6-dimethyloxane-3,4,5-triol?
2-butoxy-4,6-dimethyloxane-3,4,5-triol has a molecular weight of 234.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4,6-dimethyloxane-3,4,5-triol is sourced from PubChem (CID 162936951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).