1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol

C17H33NO10 — CID 162995175

IUPAC1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
SMILESCCCCN1C(CO)C(O)C(O)C(O)C1COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H33NO10/c1-2-3-4-18-8(5-19)11(21)14(24)12(22)9(18)7-27-17-16(26)15(25)13(23)10(6-20)28-17/h8-17,19-26H,2-7H2,1H3
InChIKeyLMSOOPJUZDCJRQ-UHFFFAOYSA-N
MW411.45 g/mol
LogP-4.27
Rot. Bonds8

About 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol

1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol (PubChem CID 162995175) has the molecular formula C17H33NO10 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
PubChem CID162995175
Molecular FormulaC17H33NO10
Molecular Weight411.45 g/mol
Exact Mass411.21
IUPAC Name1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
SMILESCCCCN1C(CO)C(O)C(O)C(O)C1COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H33NO10/c1-2-3-4-18-8(5-19)11(21)14(24)12(22)9(18)7-27-17-16(26)15(25)13(23)10(6-20)28-17/h8-17,19-26H,2-7H2,1H3
InChIKeyLMSOOPJUZDCJRQ-UHFFFAOYSA-N
XLogP-4.27
TPSA183.54 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500411.45
LogP ≤ 5-4.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol?
The IUPAC name of 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol (CID 162995175) is 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol.
What is the SMILES notation for 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol?
The canonical SMILES for 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol is CCCCN1C(CO)C(O)C(O)C(O)C1COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol?
The InChIKey is LMSOOPJUZDCJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO10/c1-2-3-4-18-8(5-19)11(21)14(24)12(22)9(18)7-27-17-16(26)15(25)13(23)10(6-20)28-17/h8-17,19-26H,2-7H2,1H3.
What are the key properties of 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol?
1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol has a molecular weight of 411.45 g/mol, XLogP of -4.27, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 162995175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).