2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

C17H32O11 — CID 131753153

IUPAC2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3
InChIKeyPPIXDGFHKZNFOD-UHFFFAOYSA-N
MW412.43 g/mol
LogP-3.33
Rot. Bonds8

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 131753153) has the molecular formula C17H32O11 and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID131753153
Molecular FormulaC17H32O11
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Name2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3
InChIKeyPPIXDGFHKZNFOD-UHFFFAOYSA-N
XLogP-3.33
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500412.43
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

Lactitol
CID 157355
alpha-D-Mannan
CID 25147451
Trehalose
CID 7427
alpha-D-lactose
CID 84571
(+)-Lactose
CID 440995
Maltitol
CID 493591
Maltose
CID 439186
Raffinose
CID 439242
Isomalt
CID 3034828
Amylodextrin
CID 439341
beta-Lactose
CID 6134
Glycogen
CID 439177

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 131753153) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is PPIXDGFHKZNFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 412.43 g/mol, XLogP of -3.33, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 131753153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).