2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C11H22O8 — CID 123185518

IUPAC2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)C(CCO)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H22O8/c1-5(14)6(2-3-12)18-11-10(17)9(16)8(15)7(4-13)19-11/h5-17H,2-4H2,1H3
InChIKeyPYXAGYBASQMACJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP-3.07
Rot. Bonds6

About 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123185518) has the molecular formula C11H22O8 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123185518
Molecular FormulaC11H22O8
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)C(CCO)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H22O8/c1-5(14)6(2-3-12)18-11-10(17)9(16)8(15)7(4-13)19-11/h5-17H,2-4H2,1H3
InChIKeyPYXAGYBASQMACJ-UHFFFAOYSA-N
XLogP-3.07
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.29
LogP ≤ 5-3.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2R,3S,4R,5S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 147102507
(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93061973

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123185518) is 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)C(CCO)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PYXAGYBASQMACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O8/c1-5(14)6(2-3-12)18-11-10(17)9(16)8(15)7(4-13)19-11/h5-17H,2-4H2,1H3.
What are the key properties of 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 282.29 g/mol, XLogP of -3.07, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123185518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).