(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C17H35NO4 — CID 503975

IUPAC(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCC(C)CCC[C@@H](C)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C17H35NO4/c1-4-12(2)6-5-7-13(3)8-9-18-10-15(20)17(22)16(21)14(18)11-19/h12-17,19-22H,4-11H2,1-3H3/t12?,13-,14-,15+,16-,17-/m1/s1
InChIKeyODFYIBHFSMOLST-MXQMDKLQSA-N
MW317.47 g/mol
LogP0.99
Rot. Bonds9

About (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 503975) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID503975
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCC(C)CCC[C@@H](C)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C17H35NO4/c1-4-12(2)6-5-7-13(3)8-9-18-10-15(20)17(22)16(21)14(18)11-19/h12-17,19-22H,4-11H2,1-3H3/t12?,13-,14-,15+,16-,17-/m1/s1
InChIKeyODFYIBHFSMOLST-MXQMDKLQSA-N
XLogP0.99
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4R,5S)-2-(hydroxymethyl)-1-(5-trimethylsilylhexyl)piperidine-3,4,5-triol
CID 173332684
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
(2R,4R)-1-(2-ethoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137484008
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 503975) is (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CCC(C)CCC[C@@H](C)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is ODFYIBHFSMOLST-MXQMDKLQSA-N. The full InChI is InChI=1S/C17H35NO4/c1-4-12(2)6-5-7-13(3)8-9-18-10-15(20)17(22)16(21)14(18)11-19/h12-17,19-22H,4-11H2,1-3H3/t12?,13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 317.47 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(3R)-3,7-dimethylnonyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 503975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).