2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C16H32O6 — CID 176618721

IUPAC2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(CCCC(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H32O6/c1-5-16(4,8-6-7-10(2)3)22-15-14(20)13(19)12(18)11(9-17)21-15/h10-15,17-20H,5-9H2,1-4H3
InChIKeyOESRDTMGUFYYQF-UHFFFAOYSA-N
MW320.43 g/mol
LogP0.80
Rot. Bonds8

About 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 176618721) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID176618721
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Name2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(CCCC(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H32O6/c1-5-16(4,8-6-7-10(2)3)22-15-14(20)13(19)12(18)11(9-17)21-15/h10-15,17-20H,5-9H2,1-4H3
InChIKeyOESRDTMGUFYYQF-UHFFFAOYSA-N
XLogP0.80
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2R,3R,4S,5R,6R)-2-[(5S)-5-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162843286
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
CID 87182324
(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58618503
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175685871
2-(hydroxymethyl)-6-(3,7,8-trihydroxy-2-methyl-6-methylideneoctan-2-yl)oxyoxane-3,4,5-triol
CID 85207667
(2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162894504
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 176618721) is 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)(CCCC(C)C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OESRDTMGUFYYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6/c1-5-16(4,8-6-7-10(2)3)22-15-14(20)13(19)12(18)11(9-17)21-15/h10-15,17-20H,5-9H2,1-4H3.
What are the key properties of 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 320.43 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloctan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 176618721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).