2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol

C15H28O11 — CID 85267368

IUPAC2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol
SMILESCC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3
InChIKeyIXOASERJLNPXSS-UHFFFAOYSA-N
MW384.38 g/mol
LogP-3.96
Rot. Bonds7

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol (PubChem CID 85267368) has the molecular formula C15H28O11 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol
PubChem CID85267368
Molecular FormulaC15H28O11
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol
SMILESCC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3
InChIKeyIXOASERJLNPXSS-UHFFFAOYSA-N
XLogP-3.96
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500384.38
LogP ≤ 5-3.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

Sucrose
CID 5988
Lactitol
CID 157355
Trehalose
CID 7427
Lactulose
CID 11333
alpha-D-lactose
CID 84571
(+)-Lactose
CID 440995
Maltitol
CID 493591
Maltose
CID 439186
Isomalt
CID 3034828
Amylodextrin
CID 439341
beta-Lactose
CID 6134
Melibiose
CID 440658

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol (CID 85267368) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol is CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol?
The InChIKey is IXOASERJLNPXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3.
What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol?
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol has a molecular weight of 384.38 g/mol, XLogP of -3.96, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxybutan-2-yloxy)oxane-3,4,5-triol is sourced from PubChem (CID 85267368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).