1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde

C10H19NO10 — CID 166702367

IUPAC1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(C(O)(O)C(O)(C(O)(O)O)C(O)(O)O)CC1
InChIInChI=1S/C10H19NO10/c12-5-6-1-3-11(4-2-6)8(14,15)7(13,9(16,17)18)10(19,20)21/h5-6,13-21H,1-4H2
InChIKeyBLLCVNBWEHWEEP-UHFFFAOYSA-N
MW313.26 g/mol
LogP-5.47
Rot. Bonds5

About 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde

1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde (PubChem CID 166702367) has the molecular formula C10H19NO10 and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde
PubChem CID166702367
Molecular FormulaC10H19NO10
Molecular Weight313.26 g/mol
Exact Mass313.10
IUPAC Name1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(C(O)(O)C(O)(C(O)(O)O)C(O)(O)O)CC1
InChIInChI=1S/C10H19NO10/c12-5-6-1-3-11(4-2-6)8(14,15)7(13,9(16,17)18)10(19,20)21/h5-6,13-21H,1-4H2
InChIKeyBLLCVNBWEHWEEP-UHFFFAOYSA-N
XLogP-5.47
TPSA202.38 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500313.26
LogP ≤ 5-5.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(trifluoromethyl)piperidine-4-carbaldehyde
CID 118903174
1-methylpiperidine-4-carbaldehyde;hydrobromide
CID 175478635
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
1-[(2-methylpropan-2-yl)oxy]piperidine-4-carbaldehyde
CID 57260487
1-(cyclohexanecarbonyl)piperidine-4-carbaldehyde
CID 18352871
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
sodium;boranuide;cyclopropanecarbaldehyde
CID 174059838
cyclodecanecarbaldehyde
CID 13240747
cyclohexane-1,4-dicarbaldehyde;ethene
CID 155579013
cyclooctane-1,5-dicarbaldehyde
CID 18542113
1-(cyclopropylmethyl)piperidine-4-carbaldehyde
CID 62656102
1-methylazepane-4-carbaldehyde
CID 82418035

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde (CID 166702367) is 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde is O=CC1CCN(C(O)(O)C(O)(C(O)(O)O)C(O)(O)O)CC1.
What is the InChIKey of 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde?
The InChIKey is BLLCVNBWEHWEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO10/c12-5-6-1-3-11(4-2-6)8(14,15)7(13,9(16,17)18)10(19,20)21/h5-6,13-21H,1-4H2.
What are the key properties of 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde?
1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde has a molecular weight of 313.26 g/mol, XLogP of -5.47, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2,3,3,3-hexahydroxy-2-(trihydroxymethyl)propyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166702367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).